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ENAMINE-ZINC05017305

 MMsINC code: MMs01575133
Type: Neutral
Formula: C12H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC)CC)[nH]n1
InChI:   InChI=1/C12H16N4OS2/c1-3-16(4-2)10(17)8-19-12-13-11(14-15-12)9-6-5-7-18-9/h5-7H,3-4,8H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=39.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.419 g/mol  logS: -4.63573  SlogP: 2.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436117  Sterimol/B1: 2.13133  Sterimol/B2: 4.56992  Sterimol/B3: 5.02949
  Sterimol/B4: 5.06549  Sterimol/L: 16.5874 
 
 Surface and Volume Properties
  Accessible surface: 534.864  Positive charged surface: 307.396  Negative charged surface: 227.468  Volume: 270.5
  Hydrophobic surface: 346.276  Hydrophilic surface: 188.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.