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PUBCHEM-ZINC06411476

 MMsINC code: MMs03714681
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(CC)C1=NC(=O)/C(/N1)=C\c1ccccc1O
InChI:   InChI=1/C12H12N2O2S/c1-2-17-12-13-9(11(16)14-12)7-8-5-3-4-6-10(8)15/h3-7,15H,2H2,1H3,(H,13,14,16)/b9-7-

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Potential Energy
Epot(MMFF94)=62.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.7464  SlogP: 1.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021951  Sterimol/B1: 2.50976  Sterimol/B2: 2.85843  Sterimol/B3: 3.58285
  Sterimol/B4: 5.98013  Sterimol/L: 15.3475 
 
 Surface and Volume Properties
  Accessible surface: 463.955  Positive charged surface: 269.374  Negative charged surface: 194.581  Volume: 227.75
  Hydrophobic surface: 276.548  Hydrophilic surface: 187.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.