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ASINEX-ZINC04411426

 MMsINC code: MMs00333490
Type: Neutral
Formula: C17H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H24N6O3S/c1-3-13(2)19-17(24)14-5-4-10-22(11-14)27(25,26)16-8-6-15(7-9-16)23-12-18-20-21-23/h6-9,12-14H,3-5,10-11H2,1-2H3,(H,19,24)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.484 g/mol  logS: -2.30451  SlogP: 0.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111237  Sterimol/B1: 2.89896  Sterimol/B2: 4.31921  Sterimol/B3: 4.49127
  Sterimol/B4: 8.93498  Sterimol/L: 16.0157 
 
 Surface and Volume Properties
  Accessible surface: 632.044  Positive charged surface: 361.506  Negative charged surface: 236.436  Volume: 355.875
  Hydrophobic surface: 456.363  Hydrophilic surface: 175.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.