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ASINEX-ZINC06681413

 MMsINC code: MMs00444900
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C20H18N2O4S2/c23-18-8-4-3-7-17(18)21-20(24)19-11-16(13-27-19)28(25,26)22-10-9-14-5-1-2-6-15(14)12-22/h1-8,11,13,23H,9-10,12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=77.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.66492  SlogP: 3.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508445  Sterimol/B1: 3.45675  Sterimol/B2: 3.52792  Sterimol/B3: 5.05016
  Sterimol/B4: 7.10525  Sterimol/L: 19.3847 
 
 Surface and Volume Properties
  Accessible surface: 654.241  Positive charged surface: 334.133  Negative charged surface: 320.108  Volume: 360
  Hydrophobic surface: 513.51  Hydrophilic surface: 140.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.