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PUBCHEM-ZINC00665975

 MMsINC code: MMs02723405
Type: Neutral
Formula: C25H34N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H34N2O5S/c1-31-23-14-10-20(18-24(23)32-2)16-17-26-25(28)15-11-19-8-12-22(13-9-19)33(29,30)27-21-6-4-3-5-7-21/h8-10,12-14,18,21,27H,3-7,11,15-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.622 g/mol  logS: -4.71365  SlogP: 3.60624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317442  Sterimol/B1: 2.87485  Sterimol/B2: 4.41729  Sterimol/B3: 6.1575
  Sterimol/B4: 6.41965  Sterimol/L: 24.9581 
 
 Surface and Volume Properties
  Accessible surface: 836.899  Positive charged surface: 593.083  Negative charged surface: 243.816  Volume: 458.875
  Hydrophobic surface: 691.642  Hydrophilic surface: 145.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.