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ENAMINE-ZINC03578997

 MMsINC code: MMs01516709
Type: Neutral
Formula: C25H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)Nc2c(cccc2CC)CC)c2ccccc2OC)cc1
InChI:   InChI=1/C25H27ClN2O4S/c1-4-18-9-8-10-19(5-2)25(18)27-24(29)17-28(22-11-6-7-12-23(22)32-3)33(30,31)21-15-13-20(26)14-16-21/h6-16H,4-5,17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.02 g/mol  logS: -7.25478  SlogP: 5.30734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260598  Sterimol/B1: 3.34853  Sterimol/B2: 4.44519  Sterimol/B3: 5.4665
  Sterimol/B4: 10.0922  Sterimol/L: 13.6324 
 
 Surface and Volume Properties
  Accessible surface: 648.99  Positive charged surface: 356.265  Negative charged surface: 292.725  Volume: 435.625
  Hydrophobic surface: 560.629  Hydrophilic surface: 88.361
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.