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PUBCHEM-ZINC01103968

 MMsINC code: MMs02770762
Type: Neutral
Formula: C25H27ClN2O5S
SMILES:   Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2cc(OC)c(OC)cc2)CCc2ccccc2)cc1
InChI:   InChI=1/C25H27ClN2O5S/c1-18-15-20(26)9-11-22(18)27-25(29)17-28(14-13-19-7-5-4-6-8-19)34(30,31)21-10-12-23(32-2)24(16-21)33-3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.019 g/mol  logS: -6.11976  SlogP: 4.53769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175193  Sterimol/B1: 2.30609  Sterimol/B2: 5.14035  Sterimol/B3: 5.15394
  Sterimol/B4: 12.4054  Sterimol/L: 17.1998 
 
 Surface and Volume Properties
  Accessible surface: 756.04  Positive charged surface: 445.378  Negative charged surface: 310.662  Volume: 457
  Hydrophobic surface: 666.971  Hydrophilic surface: 89.069
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.