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KEYORGANICS-ZINC01382326

 MMsINC code: MMs02094108
Type: Neutral
Formula: C18H12ClF3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C(F)(F)F
InChI:   InChI=1/C18H12ClF3N2O3S/c19-16-10-12(18(20,21)22)11-23-17(16)27-14-6-8-15(9-7-14)28(25,26)24-13-4-2-1-3-5-13/h1-11,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.818 g/mol  logS: -5.67339  SlogP: 5.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106011  Sterimol/B1: 2.53025  Sterimol/B2: 3.56718  Sterimol/B3: 5.2121
  Sterimol/B4: 7.81569  Sterimol/L: 16.4989 
 
 Surface and Volume Properties
  Accessible surface: 620.443  Positive charged surface: 255.118  Negative charged surface: 365.325  Volume: 333.625
  Hydrophobic surface: 428.841  Hydrophilic surface: 191.602
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.