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ASINEX-ZINC00895774

 MMsINC code: MMs00211209
Type: Neutral
Formula: C23H24N4O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1nnc2c1cccc2)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H24N4O4S/c1-17-7-13-21(14-8-17)32(29,30)27(18-9-11-20(31-2)12-10-18)16-19(28)15-26-23-6-4-3-5-22(23)24-25-26/h3-14,19,28H,15-16H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -4.90419  SlogP: 3.27112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740288  Sterimol/B1: 2.38217  Sterimol/B2: 3.11329  Sterimol/B3: 5.48312
  Sterimol/B4: 10.5163  Sterimol/L: 18.9571 
 
 Surface and Volume Properties
  Accessible surface: 717.836  Positive charged surface: 416.382  Negative charged surface: 301.453  Volume: 416.25
  Hydrophobic surface: 588.033  Hydrophilic surface: 129.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.