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MAYBRIDGE-ZINC04323629

 MMsINC code: MMs02166059
Type: Neutral
Formula: C9H6N2S
SMILES:   S(Cc1ccc(cc1)C#N)C#N
InChI:   InChI=1/C9H6N2S/c10-5-8-1-3-9(4-2-8)6-12-7-11/h1-4H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -3.13458  SlogP: 2.53897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353224  Sterimol/B1: 2.29672  Sterimol/B2: 2.42923  Sterimol/B3: 3.55069
  Sterimol/B4: 4.83072  Sterimol/L: 14.3154 
 
 Surface and Volume Properties
  Accessible surface: 377.368  Positive charged surface: 177.52  Negative charged surface: 199.847  Volume: 168.125
  Hydrophobic surface: 168.83  Hydrophilic surface: 208.538
 
 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.