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KEYORGANICS-ZINC01403576

 MMsINC code: MMs02108160
Type: Neutral
Formula: C20H16ClF3N2O2S
SMILES:   Clc1cc(cnc1Cc1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1)C(F)(F)F
InChI:   InChI=1/C20H16ClF3N2O2S/c1-13-2-8-17(9-3-13)29(27,28)26-16-6-4-14(5-7-16)10-19-18(21)11-15(12-25-19)20(22,23)24/h2-9,11-12,26H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.873 g/mol  logS: -6.00919  SlogP: 5.76529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865494  Sterimol/B1: 2.14743  Sterimol/B2: 4.22919  Sterimol/B3: 4.43236
  Sterimol/B4: 7.86869  Sterimol/L: 18.1521 
 
 Surface and Volume Properties
  Accessible surface: 644.496  Positive charged surface: 297.975  Negative charged surface: 346.521  Volume: 362
  Hydrophobic surface: 452.029  Hydrophilic surface: 192.467
 
 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.