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PUBCHEM-ZINC03505909

 MMsINC code: MMs03015508
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)NCCC(C)C)c1nnc(n1-c1ccccc1)-c1occc1
InChI:   InChI=1/C19H22N4O2S/c1-14(2)10-11-20-17(24)13-26-19-22-21-18(16-9-6-12-25-16)23(19)15-7-4-3-5-8-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=77.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -7.30949  SlogP: 3.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254554  Sterimol/B1: 2.35259  Sterimol/B2: 4.55656  Sterimol/B3: 5.05251
  Sterimol/B4: 6.23153  Sterimol/L: 20.5726 
 
 Surface and Volume Properties
  Accessible surface: 674.773  Positive charged surface: 406.172  Negative charged surface: 268.601  Volume: 355.25
  Hydrophobic surface: 513.936  Hydrophilic surface: 160.837
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.