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KEYORGANICS-ZINC01382307

 MMsINC code: MMs02094098
Type: Neutral
Formula: C20H16ClF3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)Nc2cc(cc(c2)C)C)cc1)C(F)(F)F
InChI:   InChI=1/C20H16ClF3N2O3S/c1-12-7-13(2)9-15(8-12)26-30(27,28)17-5-3-16(4-6-17)29-19-18(21)10-14(11-25-19)20(22,23)24/h3-11,26H,1-2H3

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Potential Energy
Epot(MMFF94)=81.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.872 g/mol  logS: -6.62123  SlogP: 6.27524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146418  Sterimol/B1: 2.40827  Sterimol/B2: 2.81129  Sterimol/B3: 7.40459
  Sterimol/B4: 8.03336  Sterimol/L: 17.1916 
 
 Surface and Volume Properties
  Accessible surface: 680.303  Positive charged surface: 307.539  Negative charged surface: 372.764  Volume: 368.625
  Hydrophobic surface: 487.359  Hydrophilic surface: 192.944
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.