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ASINEX-ZINC00514006

 MMsINC code: MMs00137714
Type: Tautomer
Formula: C12H10N2S
SMILES:   s1cccc1-c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C12H10N2S/c1-8-4-5-9-10(7-8)14-12(13-9)11-3-2-6-15-11/h2-7H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -4.58671  SlogP: 3.59982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005051  Sterimol/B1: 2.18249  Sterimol/B2: 2.51218  Sterimol/B3: 2.60276
  Sterimol/B4: 5.30727  Sterimol/L: 14.5298 
 
 Surface and Volume Properties
  Accessible surface: 427.521  Positive charged surface: 219.867  Negative charged surface: 207.654  Volume: 203
  Hydrophobic surface: 388.869  Hydrophilic surface: 38.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00137713
ASINEX-ZINC00514006