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PUBCHEM-ZINC03748727

 MMsINC code: MMs03069153
Type: Neutral
Formula: C13H9ClN2O2S
SMILES:   Clc1cc(ccc1)-c1nc2SC(=Cn2c1)CC(O)=O
InChI:   InChI=1/C13H9ClN2O2S/c14-9-3-1-2-8(4-9)11-7-16-6-10(5-12(17)18)19-13(16)15-11/h1-4,6-7H,5H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=52.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.746 g/mol  logS: -4.40473  SlogP: 3.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02552  Sterimol/B1: 2.80718  Sterimol/B2: 2.98182  Sterimol/B3: 3.22551
  Sterimol/B4: 5.99886  Sterimol/L: 16.4118 
 
 Surface and Volume Properties
  Accessible surface: 492.371  Positive charged surface: 219.977  Negative charged surface: 272.394  Volume: 246.25
  Hydrophobic surface: 351.175  Hydrophilic surface: 141.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03069154
PUBCHEM-ZINC03748727