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PUBCHEM-ZINC00474631

 MMsINC code: MMs02688214
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S=C1N(C)C(=O)/C(/N1C)=C/c1ccccc1O
InChI:   InChI=1/C12H12N2O2S/c1-13-9(11(16)14(2)12(13)17)7-8-5-3-4-6-10(8)15/h3-7,15H,1-2H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.37772  SlogP: 1.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646698  Sterimol/B1: 2.03812  Sterimol/B2: 2.51562  Sterimol/B3: 3.46986
  Sterimol/B4: 6.92988  Sterimol/L: 13.4184 
 
 Surface and Volume Properties
  Accessible surface: 446.394  Positive charged surface: 286.875  Negative charged surface: 159.519  Volume: 229.75
  Hydrophobic surface: 309.665  Hydrophilic surface: 136.729
 
 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.