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ASINEX-ZINC00413766

 MMsINC code: MMs00130254
Type: Neutral
Formula: C16H17N5O2S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C16H17N5O2S/c1-12-3-5-14(6-4-12)10-18-24(22,23)15-7-8-16(13(2)9-15)21-11-17-19-20-21/h3-9,11,18H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.411 g/mol  logS: -3.2936  SlogP: 2.02404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915618  Sterimol/B1: 2.9808  Sterimol/B2: 4.15324  Sterimol/B3: 4.52355
  Sterimol/B4: 6.44687  Sterimol/L: 17.7696 
 
 Surface and Volume Properties
  Accessible surface: 588.393  Positive charged surface: 294.773  Negative charged surface: 260.055  Volume: 310.5
  Hydrophobic surface: 462.406  Hydrophilic surface: 125.987
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.