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ASINEX-ZINC00924864

 MMsINC code: MMs00223031
Type: Neutral
Formula: C24H22N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C24H22N2O5S2/c1-16-4-5-17-12-18(24(27)25-21(17)11-16)14-26(15-19-3-2-10-32-19)33(28,29)20-6-7-22-23(13-20)31-9-8-30-22/h2-7,10-13H,8-9,14-15H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=75.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -6.23077  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921112  Sterimol/B1: 2.37522  Sterimol/B2: 3.23861  Sterimol/B3: 4.88247
  Sterimol/B4: 8.6303  Sterimol/L: 17.1223 
 
 Surface and Volume Properties
  Accessible surface: 652.699  Positive charged surface: 372.209  Negative charged surface: 280.49  Volume: 421.25
  Hydrophobic surface: 528.328  Hydrophilic surface: 124.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.