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NCID-ZINC01670425

 MMsINC code: MMs02306452
Type: Neutral
Formula: C14H8N2S2
SMILES:   S(Sc1ccc(cc1)C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C14H8N2S2/c15-9-11-1-5-13(6-2-11)17-18-14-7-3-12(10-16)4-8-14/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -6.0358  SlogP: 4.22937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166639  Sterimol/B1: 2.80618  Sterimol/B2: 4.47268  Sterimol/B3: 4.5005
  Sterimol/B4: 4.81162  Sterimol/L: 14.1403 
 
 Surface and Volume Properties
  Accessible surface: 481.206  Positive charged surface: 198.276  Negative charged surface: 282.93  Volume: 246.875
  Hydrophobic surface: 323.886  Hydrophilic surface: 157.32
 
 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.