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PUBCHEM-ZINC06116163

 MMsINC code: MMs03545046
Type: Neutral
Formula: C12H12N2S
SMILES:   S(c1ccc(NN)cc1)c1ccccc1
InChI:   InChI=1/C12H12N2S/c13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,14H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -3.93095  SlogP: 3.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957989  Sterimol/B1: 2.52478  Sterimol/B2: 3.16711  Sterimol/B3: 4.1632
  Sterimol/B4: 5.57006  Sterimol/L: 14.0375 
 
 Surface and Volume Properties
  Accessible surface: 426.187  Positive charged surface: 240.503  Negative charged surface: 185.683  Volume: 212.125
  Hydrophobic surface: 301.843  Hydrophilic surface: 124.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.