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ASINEX-ZINC01363791

 MMsINC code: MMs00247733
Type: Neutral
Formula: C18H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H24N6O3S/c25-18(20-15-5-1-2-6-15)14-4-3-11-23(12-14)28(26,27)17-9-7-16(8-10-17)24-13-19-21-22-24/h7-10,13-15H,1-6,11-12H2,(H,20,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.495 g/mol  logS: -2.40424  SlogP: 1.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11729  Sterimol/B1: 3.31936  Sterimol/B2: 5.27073  Sterimol/B3: 5.47665
  Sterimol/B4: 7.24912  Sterimol/L: 15.8626 
 
 Surface and Volume Properties
  Accessible surface: 641.488  Positive charged surface: 378.282  Negative charged surface: 229.856  Volume: 363.25
  Hydrophobic surface: 505.201  Hydrophilic surface: 136.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.