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PUBCHEM-ZINC02838329

 MMsINC code: MMs02934638
Type: Neutral
Formula: C25H27ClN2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(OC)cc2)CC(=O)Nc2c(cccc2CC)CC)cc1
InChI:   InChI=1/C25H27ClN2O4S/c1-4-18-7-6-8-19(5-2)25(18)27-24(29)17-28(21-11-9-20(26)10-12-21)33(30,31)23-15-13-22(32-3)14-16-23/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)=151.233 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: 0.378836  Sterimol/B1: 2.57912  Sterimol/B2: 4.04636  Sterimol/B3: 7.82064
  Sterimol/B4: 8.63487  Sterimol/L: 15.1284 
 
 Surface and Volume Properties
  Accessible surface: 719.929  Positive charged surface: 408.556  Negative charged surface: 311.373  Volume: 447.625
  Hydrophobic surface: 593.183  Hydrophilic surface: 126.746
 
 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.