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ASINEX-ZINC00797708

 MMsINC code: MMs00168499
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H24N2O2S/c28-23-18-30-25(27(23)17-20-9-5-2-6-10-20)22-13-11-21(12-14-22)24(29)26-16-15-19-7-3-1-4-8-19/h1-14,25H,15-18H2,(H,26,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.18987  SlogP: 4.79517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532044  Sterimol/B1: 3.35038  Sterimol/B2: 4.36262  Sterimol/B3: 4.69522
  Sterimol/B4: 6.59792  Sterimol/L: 21.1339 
 
 Surface and Volume Properties
  Accessible surface: 712.27  Positive charged surface: 404.794  Negative charged surface: 307.477  Volume: 411.375
  Hydrophobic surface: 593.913  Hydrophilic surface: 118.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.