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ASINEX-ZINC01365361

 MMsINC code: MMs00248526
Type: Neutral
Formula: C17H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC1CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H22N6O3S/c24-17(18-10-13-3-4-13)14-2-1-9-22(11-14)27(25,26)16-7-5-15(6-8-16)23-12-19-20-21-23/h5-8,12-14H,1-4,9-11H2,(H,18,24)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.468 g/mol  logS: -2.07703  SlogP: 0.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106999  Sterimol/B1: 3.10373  Sterimol/B2: 5.21423  Sterimol/B3: 5.62076
  Sterimol/B4: 6.84487  Sterimol/L: 16.2005 
 
 Surface and Volume Properties
  Accessible surface: 632.454  Positive charged surface: 358  Negative charged surface: 241.104  Volume: 348.75
  Hydrophobic surface: 441.897  Hydrophilic surface: 190.557
 
 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.