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ASINEX-ZINC00617764

 MMsINC code: MMs00141442
Type: Neutral
Formula: C11H10N2S2
SMILES:   S1CCN=C1SCc1ccccc1C#N
InChI:   InChI=1/C11H10N2S2/c12-7-9-3-1-2-4-10(9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.347 g/mol  logS: -4.38001  SlogP: 3.16068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042704  Sterimol/B1: 2.43191  Sterimol/B2: 2.88267  Sterimol/B3: 3.99748
  Sterimol/B4: 6.6278  Sterimol/L: 14.0719 
 
 Surface and Volume Properties
  Accessible surface: 447.566  Positive charged surface: 244.097  Negative charged surface: 203.469  Volume: 216.375
  Hydrophobic surface: 284.866  Hydrophilic surface: 162.7
 
 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.