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ENAMINE-ZINC03493430

 MMsINC code: MMs01472533
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCC=C)=O
InChI:   InChI=1/C25H24N2O5S/c1-2-16-26-24(28)19-32-25(29)21-12-9-15-23(17-21)33(30,31)27(22-13-7-4-8-14-22)18-20-10-5-3-6-11-20/h2-15,17H,1,16,18-19H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -5.94073  SlogP: 3.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507611  Sterimol/B1: 2.66849  Sterimol/B2: 5.30884  Sterimol/B3: 5.81709
  Sterimol/B4: 6.50679  Sterimol/L: 21.8998 
 
 Surface and Volume Properties
  Accessible surface: 770.524  Positive charged surface: 438.704  Negative charged surface: 331.82  Volume: 434
  Hydrophobic surface: 573.047  Hydrophilic surface: 197.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.