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ASINEX-ZINC00318779

 MMsINC code: MMs00117721
Type: Neutral
Formula: C19H17NO2S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO2S/c21-23(22,19-10-9-15-5-1-3-7-17(15)13-19)20-12-11-16-6-2-4-8-18(16)14-20/h1-10,13H,11-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -5.12809  SlogP: 3.85317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477278  Sterimol/B1: 2.1396  Sterimol/B2: 3.73179  Sterimol/B3: 5.02083
  Sterimol/B4: 5.15511  Sterimol/L: 16.8799 
 
 Surface and Volume Properties
  Accessible surface: 549.152  Positive charged surface: 287.495  Negative charged surface: 250.586  Volume: 304
  Hydrophobic surface: 494.744  Hydrophilic surface: 54.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.