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ASINEX-ZINC01363778

 MMsINC code: MMs00247729
Type: Neutral
Formula: C17H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H24N6O3S/c1-17(2,3)19-16(24)13-5-4-10-22(11-13)27(25,26)15-8-6-14(7-9-15)23-12-18-20-21-23/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,19,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.484 g/mol  logS: -2.42995  SlogP: 0.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600018  Sterimol/B1: 2.29333  Sterimol/B2: 3.20584  Sterimol/B3: 6.01267
  Sterimol/B4: 6.92805  Sterimol/L: 18.8803 
 
 Surface and Volume Properties
  Accessible surface: 632.597  Positive charged surface: 354.85  Negative charged surface: 243.501  Volume: 355
  Hydrophobic surface: 454.214  Hydrophilic surface: 178.383
 
 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.