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ASINEX-ZINC00825712

 MMsINC code: MMs00182849
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O2S/c1-18(20-10-6-3-7-11-20)26-24(29)21-12-14-22(15-13-21)25-27(23(28)17-30-25)16-19-8-4-2-5-9-19/h2-15,18,25H,16-17H2,1H3,(H,26,29)/t18-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.45561  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116875  Sterimol/B1: 2.62152  Sterimol/B2: 4.49545  Sterimol/B3: 6.49564
  Sterimol/B4: 6.75798  Sterimol/L: 18.0974 
 
 Surface and Volume Properties
  Accessible surface: 703.033  Positive charged surface: 392.642  Negative charged surface: 310.392  Volume: 405.75
  Hydrophobic surface: 572.955  Hydrophilic surface: 130.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.