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ENAMINE-ZINC03402010

MMsINC code: MMs01420499

Type: Neutral
Formula: C13H7Cl2FN2O2S2
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(SC#N)cc1F
InChI:   InChI=1/C13H7Cl2FN2O2S2/c14-8-1-3-10(15)13(5-8)22(19,20)18-12-4-2-9(21-7-17)6-11(12)16/h1-6,18H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.247 g/mol  logS: -6.26501  SlogP: 4.50648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109761  Sterimol/B1: 3.69219  Sterimol/B2: 3.90301  Sterimol/B3: 4.11299
  Sterimol/B4: 6.25055  Sterimol/L: 14.4407 
 
 Surface and Volume Properties
  Accessible surface: 520.638  Positive charged surface: 149.949  Negative charged surface: 370.689  Volume: 281.125
  Hydrophobic surface: 370.36  Hydrophilic surface: 150.278
 
 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.