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ENAMINE-ZINC05017531

 MMsINC code: MMs01575258
Type: Neutral
Formula: C9H10N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)N)C)[nH]n1
InChI:   InChI=1/C9H10N4OS2/c1-5(7(10)14)16-9-11-8(12-13-9)6-3-2-4-15-6/h2-5H,1H3,(H2,10,14)(H,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.338 g/mol  logS: -4.5205  SlogP: 1.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388779  Sterimol/B1: 2.32435  Sterimol/B2: 3.81941  Sterimol/B3: 3.82509
  Sterimol/B4: 5.61548  Sterimol/L: 14.2904 
 
 Surface and Volume Properties
  Accessible surface: 447.949  Positive charged surface: 235.993  Negative charged surface: 211.956  Volume: 215.5
  Hydrophobic surface: 215.359  Hydrophilic surface: 232.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.