Molecule Details

WIL-LEE-364b6ea8-32 View Submission
O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1
Molecular Properties
SMILES:
O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1
MW: 387.41
Fraction sp3: 0.5
HBA: 8
HBD: 2
Rotatable Bonds: 10
TPSA: 143.91
cLogP: 0.1185
Covalent Warhead: ✗
Covalent Fragment: ✗

thioester

isolated alkene

Sulfonic acid

thioester

Activated double bonds (2)

Thiocarboxylic acids and their derivatives

Ketones

Filter44_michael_acceptor2

aliphatic ketone not ring and not di-carbonyl

aliphatic ester, not lactones

S/PO3 groups

Sulfonic acid

Ketone

Ester

Long aliphatic chain

vinyl michael acceptor1

reactive_carbonyls

sulphates

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)NCCC1=CCCCC1

MAT-POS-b5746674-85
0.229

View
CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.205

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CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-40
0.205

View
Cc1nnc2c(=O)n(CC(=O)NCCC3=CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-61
0.203

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCC3=CCCCC3)c2)nc1

MAR-TRE-b77b7921-92
0.196

View
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.192

View
CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.186

View
O=C(O)CNCC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1

TAT-ENA-80bfd3e5-14
0.185

View
O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCC1=CCCCC1

MAR-TRE-f6f5f473-47
0.184

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

WIL-LEE-364b6ea8-18
0.183

View
CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1

MAT-POS-ea426761-65
0.176

View
CNC1=C(CC(=O)C/C=C/S(=O)(=O)C(=O)C(=O)C(=O)C(=O)S(=O)(=O)C(C)=O)CCC1

WIL-LEE-364b6ea8-3
0.175

View
O=C(CCC(=O)C(=O)C(=O)C1=CCCCC1)OC(=O)C(=O)NC(O)c1cc1=O

WIL-LEE-364b6ea8-37
0.174

View
NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.173

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.170

View
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.168

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CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1

WIL-LEE-364b6ea8-4
0.167

View
O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.165

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1

MED-COV-4280ac29-5
0.164

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CNS(=O)(=O)CC(=O)N(C)C(=O)c1ccccc1C(=O)C(=O)C(=O)/C=C/CO

WIL-LEE-364b6ea8-21
0.163

View
O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.163

View
CCc1c(C)oc2cc(OC(=O)NC)cc(C(=O)N(C)C)c2c1=O

MHE-FAS-63bfa48b-19
0.162

View
CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.162

View
O=C(O)CSCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-9
0.161

View
O=C(O)CNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-97
0.161

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COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1

WIL-LEE-364b6ea8-17
0.161

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COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.160

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O=S(=O)(O)CCNC(CO)(CO)COc1csc(CCl)n1

MAR-TRE-36bf7dba-96
0.160

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.160

View
O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.159

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NC(=O)CSc1nc(SCC(N)=O)c2c3c([nH]c2n1)CCCC3

MAR-TRE-f5c2d31c-2
0.158

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.158

View
N#CC(C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)=C1Nc2ccccc2N1

TAT-ENA-80bfd3e5-26
0.157

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CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1

MIC-FED-19b1f86d-4
0.156

View
CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.156

View
O=C(CNS(=O)(=O)c1c[nH]c(C(=O)O)c1)NC(=O)c1cncnc1

MAR-TRE-c317dd82-39
0.155

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O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.155

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.155

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.155

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CCN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCC3

MHE-FAS-63bfa48b-17
0.155

View
CCc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)/C=C/c4ccccc4)c3)cc(=O)oc2c1

TAT-ENA-80bfd3e5-44
0.154

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

MED-UNK-7e7dab56-7
0.154

View
COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1

HIR-FOR-a67ea703-1
0.153

View
NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.153

View
O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-74
0.153

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N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.153

View
CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.152

View
CC(C)CN(CC1=CCCC1)C(=O)NOc1ncccc1NC(=O)[C@@H]1C=NNC(=O)O1

JAR-IMP-b007c7c2-16
0.152

View
O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

CLI-UNI-032f7715-4
0.151

View
CN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCCC3

MHE-FAS-63bfa48b-1
0.151

View
O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-18
0.151

View
O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.151

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.151

View
C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.151

View
COC(=O)CN(C=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-68
0.151

View
CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.150

View
NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.150

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-2
0.150

View
O=CC(=O)CSC(=O)C(=O)CC(=O)S(=O)(=O)C1=CC(CCNO)=CC1

WIL-LEE-364b6ea8-7
0.150

View
CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.149

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21

DAR-DIA-23e5a6a0-1
0.149

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.149

View
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.149

View
O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.149

View
O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.149

View
CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.149

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

WIL-LEE-364b6ea8-31
0.149

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

WIL-LEE-364b6ea8-33
0.149

View
CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.149

View
CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.148

View
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.148

View
CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.148

View
O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1

MAR-UCB-195bc32d-3
0.148

View
CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-4
0.148

View
NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12

TAM-UNI-c140e31a-18
0.148

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

JOH-MSK-46727e7b-1
0.148

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.147

View
O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.147

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.147

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b38839dc-24
0.147

View
O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.147

View
Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.147

View
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.147

View
C=C1CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21

MHE-FAS-63bfa48b-12
0.147

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.147

View
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1NCNC1=O)C2(C)C

ALE-ALC-f14a0fae-1
0.146

View
N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.146

View
O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.146

View
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1

MAR-TRE-423310b6-63
0.146

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C=C=CC(=O)COC(=O)C(=O)N/C=C/CSC(=O)/C=C/O

WIL-LEE-364b6ea8-29
0.146

View
Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2=O)cn1

MAR-TRE-f6f5f473-8
0.145

View
C=C1N2C(NCS(N)(=O)=O)=C(C)CCC2CCN1[C@H]1CC[C@@H](C(=O)NC)O1

JON-UIO-f971c856-4
0.145

View
CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.145

View
CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.145

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NC(=O)c1cccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](/C=C3\NCCc4cc(F)ccc43)C2)c1

FAR-UNI-736b943a-2
0.145

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CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(=O)(=O)N(C)C)ccc23)C1

EDJ-MED-4f4dd660-5
0.145

View
N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.144

View
O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.144

View
O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ZAC-MCD-2bc172dc-1
0.144

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.144

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Discussion:

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