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PUBCHEM-ZINC00153431

 MMsINC code: MMs02635758
Type: Neutral
Formula: C14H11ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)Cc2cc(ccc2N)C#N)cc1
InChI:   InChI=1/C14H11ClN2O2S/c15-12-2-4-13(5-3-12)20(18,19)9-11-7-10(8-16)1-6-14(11)17/h1-7H,9,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.773 g/mol  logS: -4.09957  SlogP: 3.03418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325619  Sterimol/B1: 2.97878  Sterimol/B2: 3.23698  Sterimol/B3: 3.88377
  Sterimol/B4: 5.95045  Sterimol/L: 15.8456 
 
 Surface and Volume Properties
  Accessible surface: 503.087  Positive charged surface: 222.838  Negative charged surface: 280.25  Volume: 263.25
  Hydrophobic surface: 335.199  Hydrophilic surface: 167.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.