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PUBCHEM-ZINC05669908

 MMsINC code: MMs03341488
Type: Neutral
Formula: C10H9ClN2S2
SMILES:   Clc1ccccc1CSc1sc(nn1)C
InChI:   InChI=1/C10H9ClN2S2/c1-7-12-13-10(15-7)14-6-8-4-2-3-5-9(8)11/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.781 g/mol  logS: -4.83897  SlogP: 4.05862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265297  Sterimol/B1: 2.77104  Sterimol/B2: 3.6303  Sterimol/B3: 3.70406
  Sterimol/B4: 4.74211  Sterimol/L: 15.2118 
 
 Surface and Volume Properties
  Accessible surface: 450.976  Positive charged surface: 189.709  Negative charged surface: 261.268  Volume: 217.125
  Hydrophobic surface: 371.336  Hydrophilic surface: 79.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.