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ENAMINE-ZINC03395230

 MMsINC code: MMs01416473
Type: Neutral
Formula: C13H16N4OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)C)c1nncn1C
InChI:   InChI=1/C13H16N4OS/c1-9-4-6-11(7-5-9)15-12(18)10(2)19-13-16-14-8-17(13)3/h4-8,10H,1-3H3,(H,15,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -4.29809  SlogP: 2.60202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021894  Sterimol/B1: 2.7442  Sterimol/B2: 3.13002  Sterimol/B3: 3.37953
  Sterimol/B4: 5.0996  Sterimol/L: 17.1608 
 
 Surface and Volume Properties
  Accessible surface: 523.855  Positive charged surface: 336.902  Negative charged surface: 186.953  Volume: 262.375
  Hydrophobic surface: 401.338  Hydrophilic surface: 122.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.