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PUBCHEM-ZINC02637993

 MMsINC code: MMs02908056
Type: Neutral
Formula: C21H18ClF3N2O3S
SMILES:   Clc1ccc(-n2c(C)c(cc2C)C(=O)NS(=O)(=O)c2ccc(cc2)C)cc1C(F)(F)F
InChI:   InChI=1/C21H18ClF3N2O3S/c1-12-4-7-16(8-5-12)31(29,30)26-20(28)17-10-13(2)27(14(17)3)15-6-9-19(22)18(11-15)21(23,24)25/h4-11H,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=62.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.899 g/mol  logS: -6.63059  SlogP: 5.50496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740409  Sterimol/B1: 2.60017  Sterimol/B2: 3.25539  Sterimol/B3: 5.47867
  Sterimol/B4: 7.59559  Sterimol/L: 18.6168 
 
 Surface and Volume Properties
  Accessible surface: 683.17  Positive charged surface: 286.801  Negative charged surface: 396.369  Volume: 386.5
  Hydrophobic surface: 491.61  Hydrophilic surface: 191.56
 
 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.