Molecule Details

AXE-UNK-07f5a69f-1 View Submission
BOSS
Molecular Properties
SMILES:
BOSS
MW: 93.97
Fraction sp3: 0.0
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 9.23
cLogP: 0.04
Covalent Warhead: ✗
Covalent Fragment: ✗

bad_boron

disulfide_acyclic

sulf_D2_oxygen_D2

heavy metal

sulfur oxygen single bond

Disulfides

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

Filter9_metal

Filter31_so_bond

Filter74_thiol

42

Si,B,Se atoms

thiols

disulfide

thiol

unacceptable atoms

disulfides

thioles_(not_aromatic)

BO[Y]

AXE-UNK-07f5a69f-3
0.250

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B[U]S

AXE-UNK-07f5a69f-4
0.154

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CCCCCCCOP(=S)(S)OCCCCCCC

MAK-UNK-0cb6a3ad-2
0.091

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O=C(O)CCC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-21
0.083

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.083

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

MAR-TRE-36bf7dba-9
0.080

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O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.077

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O=C(O)CCC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-53
0.077

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.075

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NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-1
0.074

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O=C(O)CCSCCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-87
0.074

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COCc1cc(C)nc(SCC(=O)O)c1C#N

MAR-TRE-6c5ef77a-18
0.074

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CSCC(C(=O)O)n1ccn(C(CSC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-46
0.073

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

MAR-TRE-36bf7dba-22
0.073

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Cc1c(C(C)C(=O)Oc2ccccc2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-8
0.071

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.071

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O=C(CCCC(=O)C(=O)OO)CC(=O)C(=O)C(=O)O

WIL-LEE-364b6ea8-35
0.071

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.071

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COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.071

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.071

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CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C

MAT-POS-ea426761-87
0.071

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B[U][Y]

AXE-UNK-07f5a69f-2
0.071

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.070

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.070

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.070

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.069

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.069

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.068

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.068

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.067

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.067

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC

MAR-TRE-fd17a9b8-100
0.067

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.065

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.065

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.065

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COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1

JAN-GHE-f4ca5a00-6
0.065

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CCOc1ccc(-c2nc(C#N)c(NCCOC)o2)cc1

MAR-TRE-a3327163-97
0.065

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COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.065

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O=C(O)CC(O)(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-40
0.064

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O=C(O)COCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-20
0.064

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O=C(O)CSCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-59
0.064

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.064

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21

JAG-UCB-c61058a9-37
0.062

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.062

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COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.062

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.062

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.062

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.061

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.061

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O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.061

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CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1

BEN-BAS-589c65df-1
0.061

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

MAR-TRE-423310b6-40
0.060

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O=C(O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-43
0.060

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O=C(O)CC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-91
0.060

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.060

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.060

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.060

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CC(C(=O)O)C(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-90
0.060

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.060

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O=C(O)COCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-99
0.060

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OB(O)c1cc(OCc2ccccc2)ccc1F

SER-UNI-400afb01-5
0.060

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.060

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.060

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.060

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C/C(=O)O)C1

JOH-UNI-591f77bd-1
0.060

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-3
0.060

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O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12

LUK-UNK-17c446f9-1
0.059

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.059

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O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21

LOR-NOR-c954e7ad-5
0.059

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.059

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.059

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

WIL-LEE-364b6ea8-32
0.059

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.059

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-20
0.059

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

MAR-TRE-36bf7dba-97
0.059

View
O=C(Oc1cncc(F)c1)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-7f6c0db7-1
0.058

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.058

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.058

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COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.058

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COC(=O)CC(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-7
0.058

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NC(CC(C(=O)O)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-23
0.058

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CCCSc1nc(C)cc(COC)c1C#N

MAR-TRE-0fda4e82-69
0.058

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.057

View
O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.057

View
O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-15
0.057

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.057

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

MAR-TRE-36bf7dba-31
0.057

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CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.057

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O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-11
0.057

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)n1

MAR-TRE-aca67d11-23
0.057

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COC(=O)CSc1nc(C)c(Cl)c(C)c1C#[SeH]

NIC-UNK-64545e17-1
0.057

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O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.057

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NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.057

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NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-26
0.057

View
COC(=O)C(c1ccccc1Cl)N1CCC(SC(C)=O)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-4
0.056

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.056

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-18
0.056

View
CNCc1cc(-c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-7
0.056

View
O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.056

View
O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.056

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Discussion:

Contributor: Axe Cyou - Thu, 13 Jan 2022 08:03:18 +0000