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PUBCHEM-ZINC00873499

 MMsINC code: MMs02740234
Type: Neutral
Formula: C11H10N2O2S
SMILES:   s1c(C(O)=O)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C11H10N2O2S/c1-7-9(10(14)15)16-11(12-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=48.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -2.91228  SlogP: 2.89332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339694  Sterimol/B1: 2.53213  Sterimol/B2: 2.56776  Sterimol/B3: 2.89328
  Sterimol/B4: 6.08002  Sterimol/L: 12.9868 
 
 Surface and Volume Properties
  Accessible surface: 430.956  Positive charged surface: 240.946  Negative charged surface: 190.01  Volume: 207.25
  Hydrophobic surface: 293.869  Hydrophilic surface: 137.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02740235
PUBCHEM-ZINC00873499