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ASINEX-ZINC00801358

 MMsINC code: MMs00170328
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O3S/c1-16-9-11-18(12-10-16)26(24,25)22-15-5-8-19(22)20(23)21-14-13-17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.32668  SlogP: 2.50699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613112  Sterimol/B1: 2.36791  Sterimol/B2: 2.46336  Sterimol/B3: 5.46916
  Sterimol/B4: 9.88018  Sterimol/L: 17.8707 
 
 Surface and Volume Properties
  Accessible surface: 654.442  Positive charged surface: 400.009  Negative charged surface: 254.434  Volume: 356.25
  Hydrophobic surface: 580.41  Hydrophilic surface: 74.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.