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ASINEX-ZINC00796730

 MMsINC code: MMs00168025
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24N2O4S/c1-26-18-9-11-19(12-10-18)27(24,25)22-13-5-8-17(15-22)20(23)21-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-15H2,1H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5473 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: 0.11323  Sterimol/B1: 2.56047  Sterimol/B2: 3.66511  Sterimol/B3: 4.88731
  Sterimol/B4: 9.18159  Sterimol/L: 16.4347 
 
 Surface and Volume Properties
  Accessible surface: 651.399  Positive charged surface: 418.586  Negative charged surface: 232.813  Volume: 362.375
  Hydrophobic surface: 541.555  Hydrophilic surface: 109.844
 
 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.