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ASINEX-ZINC01363780

 MMsINC code: MMs00247731
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8723 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: 0.123091  Sterimol/B1: 3.46995  Sterimol/B2: 4.04184  Sterimol/B3: 5.39066
  Sterimol/B4: 7.57127  Sterimol/L: 16.0905 
 
 Surface and Volume Properties
  Accessible surface: 625.529  Positive charged surface: 353.697  Negative charged surface: 237.514  Volume: 354.25
  Hydrophobic surface: 443.353  Hydrophilic surface: 182.176
 
 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.