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CHEMDIV-ZINC06895914

 MMsINC code: MMs01058110
Type: Neutral
Formula: C12H10ClNO2S
SMILES:   Clc1cc(NCc2sc(cc2)C(O)=O)ccc1
InChI:   InChI=1/C12H10ClNO2S/c13-8-2-1-3-9(6-8)14-7-10-4-5-11(17-10)12(15)16/h1-6,14H,7H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=36.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.736 g/mol  logS: -3.61252  SlogP: 3.9782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624952  Sterimol/B1: 2.42239  Sterimol/B2: 3.37702  Sterimol/B3: 3.65771
  Sterimol/B4: 5.80573  Sterimol/L: 15.3477 
 
 Surface and Volume Properties
  Accessible surface: 476.195  Positive charged surface: 210.131  Negative charged surface: 266.064  Volume: 231.5
  Hydrophobic surface: 355.885  Hydrophilic surface: 120.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01058111
CHEMDIV-ZINC06895914