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NCID-ZINC00345298

 MMsINC code: MMs02214362
Type: Neutral
Formula: C12H6N2S
SMILES:   s1cc(c2c1cccc2)C=C(C#N)C#N
InChI:   InChI=1/C12H6N2S/c13-6-9(7-14)5-10-8-15-12-4-2-1-3-11(10)12/h1-5,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -4.12902  SlogP: 3.33187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01821  Sterimol/B1: 2.59886  Sterimol/B2: 2.71749  Sterimol/B3: 2.85263
  Sterimol/B4: 6.09379  Sterimol/L: 12.9101 
 
 Surface and Volume Properties
  Accessible surface: 402.049  Positive charged surface: 157.565  Negative charged surface: 238.948  Volume: 196.625
  Hydrophobic surface: 260.687  Hydrophilic surface: 141.362
 
 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.