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ASINEX-ZINC04861052

 MMsINC code: MMs00387754
Type: Neutral
Formula: C17H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCC)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H24N6O3S/c1-2-3-10-18-17(24)14-5-4-11-22(12-14)27(25,26)16-8-6-15(7-9-16)23-13-19-20-21-23/h6-9,13-14H,2-5,10-12H2,1H3,(H,18,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.484 g/mol  logS: -2.49252  SlogP: 0.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093325  Sterimol/B1: 3.7708  Sterimol/B2: 4.72136  Sterimol/B3: 4.96101
  Sterimol/B4: 7.87056  Sterimol/L: 17.2427 
 
 Surface and Volume Properties
  Accessible surface: 650.625  Positive charged surface: 388.018  Negative charged surface: 227.667  Volume: 356.125
  Hydrophobic surface: 483.609  Hydrophilic surface: 167.016
 
 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.