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OTAVA-ZINC02889116

 MMsINC code: MMs02581212
Type: Neutral
Formula: C21H25ClF3NO2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1C(F)(F)F
InChI:   InChI=1/C21H25ClF3NO2S/c1-19(2,3)13-9-14(20(4,5)6)11-15(10-13)26-29(27,28)16-7-8-18(22)17(12-16)21(23,24)25/h7-12,26H,1-6H3

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Potential Energy
Epot(MMFF94)=89.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.949 g/mol  logS: -8.87672  SlogP: 7.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289621  Sterimol/B1: 3.27584  Sterimol/B2: 4.17074  Sterimol/B3: 6.51202
  Sterimol/B4: 7.22882  Sterimol/L: 14.8132 
 
 Surface and Volume Properties
  Accessible surface: 617.953  Positive charged surface: 295.077  Negative charged surface: 322.877  Volume: 389.875
  Hydrophobic surface: 367.621  Hydrophilic surface: 250.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.