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PUBCHEM-ZINC00664802

 MMsINC code: MMs02723138
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C24H26N2O4S/c1-18(20-9-5-3-6-10-20)25-24(27)17-30-22-13-15-23(16-14-22)31(28,29)26-19(2)21-11-7-4-8-12-21/h3-16,18-19,26H,17H2,1-2H3,(H,25,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.63603  SlogP: 4.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771268  Sterimol/B1: 3.44845  Sterimol/B2: 3.95517  Sterimol/B3: 6.14404
  Sterimol/B4: 7.32645  Sterimol/L: 20.4277 
 
 Surface and Volume Properties
  Accessible surface: 749.491  Positive charged surface: 412.142  Negative charged surface: 337.349  Volume: 414.75
  Hydrophobic surface: 592.638  Hydrophilic surface: 156.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.