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ENAMINE-ZINC03478325

 MMsINC code: MMs01464608
Type: Neutral
Formula: C25H24N2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C25H24N2O5S/c1-2-16-27(22-13-7-4-8-14-22)33(30,31)23-15-9-12-21(17-23)25(29)32-19-24(28)26-18-20-10-5-3-6-11-20/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)=89.4377 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: 0.0427281  Sterimol/B1: 2.097  Sterimol/B2: 3.6092  Sterimol/B3: 5.05447
  Sterimol/B4: 7.9599  Sterimol/L: 23.2154 
 
 Surface and Volume Properties
  Accessible surface: 757.572  Positive charged surface: 422.526  Negative charged surface: 335.045  Volume: 433.875
  Hydrophobic surface: 580.049  Hydrophilic surface: 177.523
 
 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.