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CHEMDIV-ZINC03651244
MMsINC code: MMs00914083
Type:
Neutral
Formula:
C
1
9
H
1
9
ClN
2
O
3
S
2
SMILES:
Clc1ccc(S(=O)(=O)NC2CCCCC2Sc2oc3c(n2)cccc3)cc1
InChI:
InChI=1/C19H19ClN2O3S2/c20-13-9-11-14(12-10-13)27(23,24)22-16-6-2-4-8-18(16)26-19-21-15-5-1-3-7-17(15)25-19/h1,3,5,7,9-12,16,18,22H,2,4,6,8H2/t16-,18-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=36.7719 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 422.957 g/mol
logS: -6.96056
SlogP: 4.863
Reactive groups: 0
Topological Properties
Globularity: 0.109922
Sterimol/B1: 4.43938
Sterimol/B2: 4.78035
Sterimol/B3: 4.87028
Sterimol/B4: 7.87378
Sterimol/L: 15.1059
Surface and Volume Properties
Accessible surface: 636.804
Positive charged surface: 322.083
Negative charged surface: 314.721
Volume: 361.125
Hydrophobic surface: 507.966
Hydrophilic surface: 128.838
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.