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ENAMINE-ZINC06000379

 MMsINC code: MMs01649677
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S(CC(=O)NC(c1ccccc1)c1ccccc1)c1[nH]c2cc(OCC)ccc2n1
InChI:   InChI=1/C24H23N3O2S/c1-2-29-19-13-14-20-21(15-19)26-24(25-20)30-16-22(28)27-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,23H,2,16H2,1H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -7.51368  SlogP: 5.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482789  Sterimol/B1: 4.30016  Sterimol/B2: 4.37581  Sterimol/B3: 5.57606
  Sterimol/B4: 5.83768  Sterimol/L: 21.2403 
 
 Surface and Volume Properties
  Accessible surface: 733.677  Positive charged surface: 434.974  Negative charged surface: 298.703  Volume: 401.25
  Hydrophobic surface: 583.524  Hydrophilic surface: 150.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.