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PUBCHEM-ZINC03090492

 MMsINC code: MMs02992105
Type: Neutral
Formula: C25H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCOCc1ccccc1)c1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C25H28N2O4S/c1-20-13-14-23(17-21(20)2)27(32(29,30)24-11-7-4-8-12-24)18-25(28)26-15-16-31-19-22-9-5-3-6-10-22/h3-14,17H,15-16,18-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.575 g/mol  logS: -6.15325  SlogP: 4.09814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137204  Sterimol/B1: 1.99841  Sterimol/B2: 5.05582  Sterimol/B3: 5.20412
  Sterimol/B4: 11.5803  Sterimol/L: 17.5597 
 
 Surface and Volume Properties
  Accessible surface: 780.471  Positive charged surface: 456.715  Negative charged surface: 323.756  Volume: 432.375
  Hydrophobic surface: 688.413  Hydrophilic surface: 92.058
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.