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ASINEX-ZINC00797676

 MMsINC code: MMs00168487
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C25H24N2O4S/c1-30-20-12-13-21(22(14-20)31-2)26-24(29)18-8-10-19(11-9-18)25-27(23(28)16-32-25)15-17-6-4-3-5-7-17/h3-14,25H,15-16H2,1-2H3,(H,26,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -6.28512  SlogP: 5.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571156  Sterimol/B1: 3.3056  Sterimol/B2: 3.82577  Sterimol/B3: 4.69649
  Sterimol/B4: 7.75163  Sterimol/L: 20.6773 
 
 Surface and Volume Properties
  Accessible surface: 741.409  Positive charged surface: 474.904  Negative charged surface: 266.504  Volume: 422.5
  Hydrophobic surface: 617.056  Hydrophilic surface: 124.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.