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ASINEX-ZINC01354330

 MMsINC code: MMs00243697
Type: Neutral
Formula: C22H25N3O2S2
SMILES:   s1c(C)c(nc1NC(C)(C)C)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C22H25N3O2S2/c1-15-20(23-21(28-15)24-22(2,3)4)17-10-11-19-16(14-17)12-13-25(19)29(26,27)18-8-6-5-7-9-18/h5-11,14H,12-13H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=109.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -6.2642  SlogP: 5.08029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467597  Sterimol/B1: 2.28908  Sterimol/B2: 3.98343  Sterimol/B3: 4.20491
  Sterimol/B4: 8.06111  Sterimol/L: 19.5946 
 
 Surface and Volume Properties
  Accessible surface: 681.637  Positive charged surface: 402.936  Negative charged surface: 278.701  Volume: 396.625
  Hydrophobic surface: 540.601  Hydrophilic surface: 141.036
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.