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PUBCHEM-ZINC01141467

 MMsINC code: MMs02778016
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C24H26N2O4S/c1-19(21-10-6-3-7-11-21)26-24(27)18-30-22-12-14-23(15-13-22)31(28,29)25-17-16-20-8-4-2-5-9-20/h2-15,19,25H,16-18H2,1H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.37029  SlogP: 3.55927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574849  Sterimol/B1: 2.17148  Sterimol/B2: 6.13474  Sterimol/B3: 6.66087
  Sterimol/B4: 6.82458  Sterimol/L: 20.0515 
 
 Surface and Volume Properties
  Accessible surface: 766.913  Positive charged surface: 426.447  Negative charged surface: 340.467  Volume: 418
  Hydrophobic surface: 616.458  Hydrophilic surface: 150.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.