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KEYORGANICS-ZINC04002895

 MMsINC code: MMs02115580
Type: Neutral
Formula: C13H9N3O2S
SMILES:   S1\C(=C\c2c[nH]nc2-c2ccccc2)\C(=O)NC1=O
InChI:   InChI=1/C13H9N3O2S/c17-12-10(19-13(18)15-12)6-9-7-14-16-11(9)8-4-2-1-3-5-8/h1-7H,(H,14,16)(H,15,17,18)/b10-6+

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Potential Energy
Epot(MMFF94)=44.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -3.92188  SlogP: 2.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376899  Sterimol/B1: 2.55074  Sterimol/B2: 2.93948  Sterimol/B3: 3.55217
  Sterimol/B4: 6.85562  Sterimol/L: 14.2093 
 
 Surface and Volume Properties
  Accessible surface: 460.698  Positive charged surface: 223.439  Negative charged surface: 237.259  Volume: 235.375
  Hydrophobic surface: 217.578  Hydrophilic surface: 243.12
 
 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.