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ENAMINE-ZINC03343931

 MMsINC code: MMs01384897
Type: Neutral
Formula: C24H25ClN2O5S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H25ClN2O5S/c1-31-22-13-12-18(14-23(22)32-2)15-26-24(28)17-27(16-19-8-6-7-11-21(19)25)33(29,30)20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.992 g/mol  logS: -5.84186  SlogP: 4.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914299  Sterimol/B1: 3.86841  Sterimol/B2: 4.20629  Sterimol/B3: 4.78518
  Sterimol/B4: 10.0144  Sterimol/L: 17.6561 
 
 Surface and Volume Properties
  Accessible surface: 769.48  Positive charged surface: 467.265  Negative charged surface: 302.215  Volume: 441.75
  Hydrophobic surface: 669.363  Hydrophilic surface: 100.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.