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PUBCHEM-ZINC03676587

 MMsINC code: MMs03038890
Type: Neutral
Formula: C12H11ClN2S
SMILES:   Clc1ccc(Sc2ccccc2NN)cc1
InChI:   InChI=1/C12H11ClN2S/c13-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-14/h1-8,15H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.753 g/mol  logS: -4.66524  SlogP: 3.7768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933488  Sterimol/B1: 2.52764  Sterimol/B2: 3.63703  Sterimol/B3: 3.66799
  Sterimol/B4: 5.98367  Sterimol/L: 14.2821 
 
 Surface and Volume Properties
  Accessible surface: 450.24  Positive charged surface: 214.835  Negative charged surface: 235.405  Volume: 227.25
  Hydrophobic surface: 340.601  Hydrophilic surface: 109.639
 
 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.