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ASINEX-ZINC00793151

 MMsINC code: MMs00165711
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1OC)c1ccccc1
InChI:   InChI=1/C20H24N2O4S/c1-26-19-12-6-5-8-16(19)14-21-20(23)17-9-7-13-22(15-17)27(24,25)18-10-3-2-4-11-18/h2-6,8,10-12,17H,7,9,13-15H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -3.59815  SlogP: 2.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766792  Sterimol/B1: 2.30543  Sterimol/B2: 2.70727  Sterimol/B3: 5.65864
  Sterimol/B4: 7.29829  Sterimol/L: 19.1566 
 
 Surface and Volume Properties
  Accessible surface: 660.234  Positive charged surface: 422.123  Negative charged surface: 238.111  Volume: 365.75
  Hydrophobic surface: 564.404  Hydrophilic surface: 95.83
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.