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NCID-ZINC01700958

 MMsINC code: MMs02330568
Type: Neutral
Formula: C13H8N2S
SMILES:   s1cc(c2c1cccc2)C(=C(C#N)C#N)C
InChI:   InChI=1/C13H8N2S/c1-9(10(6-14)7-15)12-8-16-13-5-3-2-4-11(12)13/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -4.45942  SlogP: 3.72197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183121  Sterimol/B1: 2.27961  Sterimol/B2: 4.33175  Sterimol/B3: 4.53161
  Sterimol/B4: 6.22918  Sterimol/L: 12.3378 
 
 Surface and Volume Properties
  Accessible surface: 420.854  Positive charged surface: 184.734  Negative charged surface: 233.898  Volume: 215.125
  Hydrophobic surface: 289.607  Hydrophilic surface: 131.247
 
 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.