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KEYORGANICS-ZINC01401066

 MMsINC code: MMs02106521
Type: Neutral
Formula: C20H18ClF3N2O4S
SMILES:   Clc1ccc(S(=O)(=O)Cc2cc(ccc2NC(=O)C(F)(F)F)C(=O)N2CCCC2)cc1
InChI:   InChI=1/C20H18ClF3N2O4S/c21-15-4-6-16(7-5-15)31(29,30)12-14-11-13(18(27)26-9-1-2-10-26)3-8-17(14)25-19(28)20(22,23)24/h3-8,11H,1-2,9-10,12H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.887 g/mol  logS: -5.90536  SlogP: 4.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633587  Sterimol/B1: 3.28495  Sterimol/B2: 3.63793  Sterimol/B3: 4.29387
  Sterimol/B4: 10.4045  Sterimol/L: 16.2912 
 
 Surface and Volume Properties
  Accessible surface: 676.197  Positive charged surface: 300.322  Negative charged surface: 375.875  Volume: 377.625
  Hydrophobic surface: 459.427  Hydrophilic surface: 216.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.