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MAYBRIDGE-ZINC01045749

 MMsINC code: MMs02156131
Type: Neutral
Formula: C20H22ClF3N2O3S
SMILES:   Clc1ccc(cc1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O3S/c1-3-11-26(12-4-2)30(28,29)16-8-5-14(6-9-16)19(27)25-18-13-15(20(22,23)24)7-10-17(18)21/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.92 g/mol  logS: -6.11723  SlogP: 5.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730504  Sterimol/B1: 2.17444  Sterimol/B2: 2.24407  Sterimol/B3: 6.13831
  Sterimol/B4: 8.03329  Sterimol/L: 18.913 
 
 Surface and Volume Properties
  Accessible surface: 691.722  Positive charged surface: 317.397  Negative charged surface: 374.324  Volume: 390.75
  Hydrophobic surface: 461.566  Hydrophilic surface: 230.156
 
 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.