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ENAMINE-ZINC03339688

 MMsINC code: MMs01382342
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C(OCC(=O)NCCc2ccccc2)=O)c(O)cc1
InChI:   InChI=1/C24H24N2O6S/c27-22-12-11-20(33(30,31)26-16-19-9-5-2-6-10-19)15-21(22)24(29)32-17-23(28)25-14-13-18-7-3-1-4-8-18/h1-12,15,26-27H,13-14,16-17H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.01248  SlogP: 2.65277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490529  Sterimol/B1: 3.9081  Sterimol/B2: 4.02765  Sterimol/B3: 4.99573
  Sterimol/B4: 9.91274  Sterimol/L: 20.4738 
 
 Surface and Volume Properties
  Accessible surface: 791.487  Positive charged surface: 455.184  Negative charged surface: 336.303  Volume: 426.25
  Hydrophobic surface: 578.517  Hydrophilic surface: 212.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.