Molecule Details

WIL-LEE-364b6ea8-4 View Submission
CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1
Molecular Properties
SMILES:
CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1
MW: 315.347
Fraction sp3: 0.46
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 117.61
cLogP: -0.872199999999999
Covalent Warhead: ✗
Covalent Fragment: ✗

thioester

beta-keto/anhydride

thioester

Activated double bonds (2)

Thiocarboxylic acids and their derivatives

Ketones

Filter44_michael_acceptor2

Ketone

Long aliphatic chain

vinyl michael acceptor1

reactive_carbonyls

oxy-amide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-25
0.208

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Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-26
0.203

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CC(C)(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-67513f76-93
0.193

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CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-bf9c9ac8-4
0.192

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.184

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.182

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.182

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C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.181

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.180

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.180

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.180

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CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-13
0.178

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CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1

MAR-UCB-195bc32d-27
0.177

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Cc1c(C[C@H](N)C(=O)O)ccc(O)c1O

MAR-TRE-e86a56b5-24
0.176

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CCNCC(O)S(N)(=O)=O

MAK-UNK-53da93bf-1
0.175

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.174

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NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1

JAR-IMP-dd656357-9
0.174

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CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1

WIL-LEE-364b6ea8-33
0.172

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.172

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CNC(=O)/C=C/CCS(=O)(=O)C(=O)C1=COC=CC1

WIL-LEE-364b6ea8-31
0.172

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C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.172

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.172

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.172

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O=C(CC1=CC=NC1=O)C1=C(C(=O)S(=O)(=O)/C=C/O)CC=CC1

WIL-LEE-364b6ea8-28
0.170

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.170

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CS(=O)(=O)Nc1cccc(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-7
0.170

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.169

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.169

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.169

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.169

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.168

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.168

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O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1

WIL-LEE-364b6ea8-32
0.167

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.167

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.167

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.167

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.167

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CNCC(=O)NC[C]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-8
0.167

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.167

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.167

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.165

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.165

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CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-47
0.165

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.165

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.163

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.163

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.163

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CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O

MAR-UNI-c84db004-11
0.163

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.163

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CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O

WIL-LEE-364b6ea8-5
0.163

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.163

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CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.162

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O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1

WIL-LEE-364b6ea8-2
0.161

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.161

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CS(=O)(=O)Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-11
0.161

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Cc1ccncc1NC(=O)CCSCCS(C)(=O)=O

MAK-UNK-372b0df5-3
0.161

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.161

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COCC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)C

MAR-TRE-67513f76-47
0.161

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.161

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-11
0.161

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1

DAR-DIA-eace69ff-15
0.160

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.160

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.160

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1

ALP-POS-95f71980-10
0.160

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.160

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COc1nscc1NC(=O)NC(CO)c1ccc(F)cc1F

WIL-UNI-1faa9b10-26
0.160

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CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.159

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

KEI-TRE-fa9ada3e-12
0.159

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

MAR-TRE-ebcc4ad6-33
0.159

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CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46
0.159

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2cc(F)ccc21

ALP-POS-ced8ea4d-3
0.159

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O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.159

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.159

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C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.159

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N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.158

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.158

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.158

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.158

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.158

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.157

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CN(C(=O)[C@@H]1CN(CS(C)(=O)=O)CC2C=CC=CC21)c1cncc2ccccc12

CYN-UNK-c04ce8cb-1
0.157

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.157

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.157

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.157

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CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.157

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.157

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.157

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.157

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.157

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.157

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CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1

WIL-LEE-364b6ea8-18
0.157

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O=C1CCC(CO)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-57
0.157

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.156

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CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(C(=O)CCl)CC3)cc2c1

SWA-SYN-40d44a84-2
0.156

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CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O

SAM-UNI-7fd13e32-1
0.156

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.156

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.156

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NS(=O)(=O)c1cc(C(=O)NC(CO)c2ccc(F)cc2)ccc1F

WIL-UNI-1faa9b10-42
0.156

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.156

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.156

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000