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ENAMINE-ZINC03244962

 MMsINC code: MMs01327070
Type: Neutral
Formula: C25H22N4O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OCC)cc1)c1ncnc2c1cccc2
InChI:   InChI=1/C25H22N4O3S/c1-2-32-20-13-11-19(12-14-20)29-24(31)17-7-9-18(10-8-17)28-23(30)15-33-25-21-5-3-4-6-22(21)26-16-27-25/h3-14,16H,2,15H2,1H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -7.81109  SlogP: 5.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00516231  Sterimol/B1: 2.42321  Sterimol/B2: 3.21494  Sterimol/B3: 3.62279
  Sterimol/B4: 6.37074  Sterimol/L: 26.5257 
 
 Surface and Volume Properties
  Accessible surface: 780.838  Positive charged surface: 474.118  Negative charged surface: 301.883  Volume: 425.375
  Hydrophobic surface: 576.172  Hydrophilic surface: 204.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.