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PUBCHEM-ZINC02906797

 MMsINC code: MMs02957363
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C23H24N2O4S/c1-18(19-9-5-3-6-10-19)24-23(26)17-25(30(2,27)28)20-13-15-22(16-14-20)29-21-11-7-4-8-12-21/h3-16,18H,17H2,1-2H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -5.34883  SlogP: 4.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855105  Sterimol/B1: 3.47729  Sterimol/B2: 4.67712  Sterimol/B3: 5.81467
  Sterimol/B4: 7.17628  Sterimol/L: 17.0273 
 
 Surface and Volume Properties
  Accessible surface: 705.709  Positive charged surface: 381.155  Negative charged surface: 324.554  Volume: 401.625
  Hydrophobic surface: 597.79  Hydrophilic surface: 107.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.