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PUBCHEM-ZINC01029823

 MMsINC code: MMs02760063
Type: Neutral
Formula: C24H25ClN2O3S
SMILES:   Clc1cc(C2CCCCC2)c(Oc2ncc(NS(=O)(=O)c3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C24H25ClN2O3S/c1-17-7-11-21(12-8-17)31(28,29)27-20-10-14-24(26-16-20)30-23-13-9-19(25)15-22(23)18-5-3-2-4-6-18/h7-16,18,27H,2-6H2,1H3

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Potential Energy
Epot(MMFF94)=78.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.994 g/mol  logS: -7.72529  SlogP: 6.68422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123898  Sterimol/B1: 3.14827  Sterimol/B2: 3.46514  Sterimol/B3: 5.79686
  Sterimol/B4: 7.75145  Sterimol/L: 17.3711 
 
 Surface and Volume Properties
  Accessible surface: 682.927  Positive charged surface: 384.782  Negative charged surface: 298.145  Volume: 418.125
  Hydrophobic surface: 600.447  Hydrophilic surface: 82.48
 
 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.