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ENAMINE-ZINC04805268

 MMsINC code: MMs01552055
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1)c1nccn1C
InChI:   InChI=1/C16H20N4O3S2/c1-19-10-7-17-16(19)24-12-15(21)18-13-5-4-6-14(11-13)25(22,23)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=50.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -3.96862  SlogP: 2.2946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312971  Sterimol/B1: 3.52139  Sterimol/B2: 4.12925  Sterimol/B3: 4.5565
  Sterimol/B4: 6.02726  Sterimol/L: 19.1654 
 
 Surface and Volume Properties
  Accessible surface: 632.207  Positive charged surface: 431.032  Negative charged surface: 201.174  Volume: 336.125
  Hydrophobic surface: 465.538  Hydrophilic surface: 166.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.