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ENAMINE-ZINC04501041

 MMsINC code: MMs01543508
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CC(=O)NCCC(C)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H22N4OS/c1-12(2)8-9-17-15(21)10-22-16-19-18-11-20(16)14-7-5-4-6-13(14)3/h4-7,11-12H,8-10H2,1-3H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=75.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -5.21685  SlogP: 2.83012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515494  Sterimol/B1: 2.37026  Sterimol/B2: 4.20021  Sterimol/B3: 5.5898
  Sterimol/B4: 5.82253  Sterimol/L: 18.0803 
 
 Surface and Volume Properties
  Accessible surface: 605.681  Positive charged surface: 387.017  Negative charged surface: 218.664  Volume: 315.5
  Hydrophobic surface: 450.724  Hydrophilic surface: 154.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.