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ASINEX-ZINC00803025

 MMsINC code: MMs00171151
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C20H18N2O3S/c1-26(24,25)22-12-11-15-13-16(9-10-19(15)22)20(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-10,13H,11-12H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=104.071 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: 0.0240072  Sterimol/B1: 2.51046  Sterimol/B2: 2.78762  Sterimol/B3: 4.22959
  Sterimol/B4: 7.18652  Sterimol/L: 17.4522 
 
 Surface and Volume Properties
  Accessible surface: 598.597  Positive charged surface: 318.324  Negative charged surface: 269.134  Volume: 332.375
  Hydrophobic surface: 504.031  Hydrophilic surface: 94.566
 
 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.