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ASINEX-ZINC00883710

 MMsINC code: MMs00207127
Type: Neutral
Formula: C16H22N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC2)C)cc1)c1nnnn1C
InChI:   InChI=1/C16H22N6O3S2/c1-12-7-9-22(10-8-12)27(24,25)14-5-3-13(4-6-14)17-15(23)11-26-16-18-19-20-21(16)2/h3-6,12H,7-11H2,1-2H3,(H,17,23)

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Potential Energy
Epot(MMFF94)=60.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.523 g/mol  logS: -4.03197  SlogP: 1.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342968  Sterimol/B1: 2.61719  Sterimol/B2: 3.25524  Sterimol/B3: 5.35833
  Sterimol/B4: 5.38828  Sterimol/L: 21.3225 
 
 Surface and Volume Properties
  Accessible surface: 663.868  Positive charged surface: 402.309  Negative charged surface: 227.277  Volume: 357.625
  Hydrophobic surface: 460.782  Hydrophilic surface: 203.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.