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PUBCHEM-ZINC01138115

 MMsINC code: MMs02777463
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(N(C(C(=O)NCc1ccc(OC)cc1)C)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C24H26N2O5S/c1-18(24(27)25-17-19-9-13-21(30-2)14-10-19)26(32(3,28)29)20-11-15-23(16-12-20)31-22-7-5-4-6-8-22/h4-16,18H,17H2,1-3H3,(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.39921  SlogP: 4.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05282  Sterimol/B1: 2.19927  Sterimol/B2: 5.53505  Sterimol/B3: 5.54451
  Sterimol/B4: 5.65875  Sterimol/L: 22.041 
 
 Surface and Volume Properties
  Accessible surface: 747.969  Positive charged surface: 440.624  Negative charged surface: 307.345  Volume: 424
  Hydrophobic surface: 626.693  Hydrophilic surface: 121.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.