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NCID-ZINC01700967

 MMsINC code: MMs02330574
Type: Neutral
Formula: C11H8N2S
SMILES:   s1c2c(cc1)C(CCC2)=C(C#N)C#N
InChI:   InChI=1/C11H8N2S/c12-6-8(7-13)9-2-1-3-11-10(9)4-5-14-11/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.265 g/mol  logS: -3.02586  SlogP: 2.88514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801479  Sterimol/B1: 2.8199  Sterimol/B2: 3.1014  Sterimol/B3: 4.6232
  Sterimol/B4: 6.41057  Sterimol/L: 9.83538 
 
 Surface and Volume Properties
  Accessible surface: 383.138  Positive charged surface: 182.43  Negative charged surface: 200.708  Volume: 188.875
  Hydrophobic surface: 250.08  Hydrophilic surface: 133.058
 
 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.