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PUBCHEM-ZINC05197271

 MMsINC code: MMs03223255
Type: Neutral
Formula: C12H10N4OS
SMILES:   s1cc(nc1)-c1[nH]c2cc(NC(=O)C)ccc2n1
InChI:   InChI=1/C12H10N4OS/c1-7(17)14-8-2-3-9-10(4-8)16-12(15-9)11-5-18-6-13-11/h2-6H,1H3,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=43.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.305 g/mol  logS: -3.53812  SlogP: 2.6448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00855332  Sterimol/B1: 2.55059  Sterimol/B2: 2.56875  Sterimol/B3: 2.8783
  Sterimol/B4: 6.09073  Sterimol/L: 16.0333 
 
 Surface and Volume Properties
  Accessible surface: 466.785  Positive charged surface: 268.688  Negative charged surface: 198.097  Volume: 227.875
  Hydrophobic surface: 324.194  Hydrophilic surface: 142.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.