Molecule Details

WIL-LEE-364b6ea8-21 View Submission
CNS(=O)(=O)CC(=O)N(C)C(=O)c1ccccc1C(=O)C(=O)C(=O)/C=C/CO
Molecular Properties
SMILES:
CNS(=O)(=O)CC(=O)N(C)C(=O)c1ccccc1C(=O)C(=O)C(=O)/C=C/CO
MW: 410.404
Fraction sp3: 0.24
HBA: 8
HBD: 2
Rotatable Bonds: 9
TPSA: 154.99
cLogP: -1.2962
Covalent Warhead: ✔️
Covalent Fragment: ✗

acyclic_imide

alpha_dicarbonyl

beta-keto/anhydride

diketo group

Activated double bonds (2)

α-Diketones

1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues

Filter41_12_dicarbonyl

Filter44_michael_acceptor2

1,2-dicarbonyl not in ring

Ketone

Long aliphatic chain

Hetero_hetero

vinyl michael acceptor1

Oxalyl

imine_one_A(321)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

JUA-UNI-a9dfaed1-3
0.214

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.213

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.207

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CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-1
0.207

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.205

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.205

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.205

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CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-52
0.204

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.200

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CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50
0.198

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.198

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.196

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

BEN-DND-031a96cc-5
0.196

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.196

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

SAD-SAT-2fd372d1-2
0.195

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

DRE-WAB-9b73098a-1
0.195

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.194

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.191

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CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1

MAR-TRE-fffca54f-42
0.190

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.189

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CN(C)c1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-4f781e27-36
0.189

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.188

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.187

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CNC(=O)c1ccc(CS(=O)(=O)NC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-25
0.187

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CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-25
0.186

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CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-38
0.186

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O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.186

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CN(C)S(=O)(=O)NC(CNC(=O)c1cncnc1)C1CCCC1

MAR-TRE-4f781e27-77
0.186

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CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.186

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CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-fa7708b3-1
0.185

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CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-1
0.185

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.185

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CCS(=O)(=O)Nc1ccccc1F

MAK-UNK-2c1752f0-5
0.184

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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
0.184

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CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-1
0.184

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.184

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.184

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.184

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.184

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.183

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.183

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.182

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COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.181

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CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1

MAR-LAB-ff9967db-5
0.181

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.181

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CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.180

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.180

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

JUA-UNI-a9dfaed1-2
0.180

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.180

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.180

View
O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.179

View
CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1

MAR-LAB-ff9967db-33
0.179

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CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12

MAT-POS-b5746674-84
0.179

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CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.179

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.179

View
O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.179

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.179

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CC(=O)NC(C(=O)NC(CC1CCNC1=O)C(=O)CCl)c1ccccc1CS(=O)(=O)F

JIA-UNI-9972d268-2
0.179

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

MIC-FED-19b1f86d-4
0.178

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.177

View
CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl

GIA-UNK-d2defdc3-9
0.177

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

ASH-UNK-40b46b30-3
0.177

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.177

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

EDJ-MED-4f4dd660-5
0.177

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.176

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.176

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.176

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Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2

ROD-LAS-d5538ff9-5
0.176

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CS(=O)(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-33
0.176

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.176

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C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.176

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CNCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-55
0.175

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CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1

NAU-LAT-356bd3c2-3
0.175

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.175

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CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-3
0.175

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CNS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-5
0.175

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COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-27
0.175

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CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.175

View
O=C(NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1)c1cncnc1

MAR-TRE-9d18ae8c-82
0.175

View
CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1

AAR-UNI-c25c2f1e-8
0.175

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CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.174

View
CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.174

View
CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.174

View
O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.174

View
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.174

View
COCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-80
0.173

View
C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.173

View
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(F)cc2)c1

WIL-UNI-1faa9b10-16
0.173

View
CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O

DRR-SHR-9a662592-1
0.173

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COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.173

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.172

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Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.172

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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
0.172

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.172

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.171

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.171

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CN(C)c1cccc(S(N)(=O)=O)c1

MAK-UNK-53da93bf-5
0.171

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CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1

WIL-LEE-364b6ea8-16
0.170

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CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-b93289a4-2
0.170

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.170

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Discussion:

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