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ENAMINE-ZINC05884200

 MMsINC code: MMs01644283
Type: Neutral
Formula: C14H9N3O2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C#N)c1ccccc1C#N
InChI:   InChI=1/C14H9N3O2S/c15-9-11-5-7-13(8-6-11)17-20(18,19)14-4-2-1-3-12(14)10-16/h1-8,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.311 g/mol  logS: -3.74858  SlogP: 2.23077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289186  Sterimol/B1: 2.6739  Sterimol/B2: 3.23864  Sterimol/B3: 5.11717
  Sterimol/B4: 6.61652  Sterimol/L: 12.3744 
 
 Surface and Volume Properties
  Accessible surface: 472.774  Positive charged surface: 215.681  Negative charged surface: 257.093  Volume: 250.125
  Hydrophobic surface: 267.137  Hydrophilic surface: 205.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.