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ASINEX-ZINC00803045

 MMsINC code: MMs00171160
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C20H18N2O3S/c1-26(24,25)22-11-10-16-12-17(7-9-19(16)22)20(23)21-18-8-6-14-4-2-3-5-15(14)13-18/h2-9,12-13H,10-11H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=95.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.33018  SlogP: 3.41417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346073  Sterimol/B1: 1.98577  Sterimol/B2: 3.11084  Sterimol/B3: 5.00601
  Sterimol/B4: 5.62989  Sterimol/L: 19.1535 
 
 Surface and Volume Properties
  Accessible surface: 610.256  Positive charged surface: 330.013  Negative charged surface: 268.328  Volume: 332.875
  Hydrophobic surface: 512.119  Hydrophilic surface: 98.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.