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ASINEX-ZINC04860790

 MMsINC code: MMs00387489
Type: Neutral
Formula: C17H24N4O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H24N4O2S/c1-11-6-4-5-7-14(11)18-15(22)10-24-17-20-19-16(21(17)3)13-8-9-23-12(13)2/h8-9,11,14H,4-7,10H2,1-3H3,(H,18,22)/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -5.94371  SlogP: 3.52972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533723  Sterimol/B1: 2.38169  Sterimol/B2: 2.90657  Sterimol/B3: 5.47574
  Sterimol/B4: 6.4299  Sterimol/L: 19.8736 
 
 Surface and Volume Properties
  Accessible surface: 628.709  Positive charged surface: 410.054  Negative charged surface: 218.656  Volume: 338.375
  Hydrophobic surface: 492.856  Hydrophilic surface: 135.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.