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PUBCHEM-ZINC05904339

 MMsINC code: MMs03437564
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(C)C1=N\C(=C/c2ccc(O)cc2)\C(=O)N1C
InChI:   InChI=1/C12H12N2O2S/c1-14-11(16)10(13-12(14)17-2)7-8-3-5-9(15)6-4-8/h3-7,15H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.3132  SlogP: 1.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384949  Sterimol/B1: 2.16072  Sterimol/B2: 2.35401  Sterimol/B3: 3.27599
  Sterimol/B4: 6.57518  Sterimol/L: 14.7874 
 
 Surface and Volume Properties
  Accessible surface: 465.041  Positive charged surface: 287.745  Negative charged surface: 177.296  Volume: 229
  Hydrophobic surface: 338.558  Hydrophilic surface: 126.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.