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ENAMINE-ZINC02658586

 MMsINC code: MMs01280691
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C25H24N2O6S/c1-32-21-11-9-18(10-12-21)16-26-24(28)17-33-25(29)20-6-4-7-22(15-20)34(30,31)27-14-13-19-5-2-3-8-23(19)27/h2-12,15H,13-14,16-17H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.67875  SlogP: 3.18617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368639  Sterimol/B1: 3.88684  Sterimol/B2: 4.14588  Sterimol/B3: 4.9632
  Sterimol/B4: 6.15309  Sterimol/L: 24.812 
 
 Surface and Volume Properties
  Accessible surface: 792.298  Positive charged surface: 484.104  Negative charged surface: 308.194  Volume: 435.25
  Hydrophobic surface: 631.712  Hydrophilic surface: 160.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.