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CHEMDIV-ZINC06857910

 MMsINC code: MMs01047523
Type: Neutral
Formula: C8H10N2O2S
SMILES:   S(C)c1nc(CC)c(cn1)C(O)=O
InChI:   InChI=1/C8H10N2O2S/c1-3-6-5(7(11)12)4-9-8(10-6)13-2/h4H,3H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=19.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -2.39544  SlogP: 1.45907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056868  Sterimol/B1: 2.06406  Sterimol/B2: 2.16422  Sterimol/B3: 3.39979
  Sterimol/B4: 6.35935  Sterimol/L: 11.8749 
 
 Surface and Volume Properties
  Accessible surface: 388.324  Positive charged surface: 248.331  Negative charged surface: 139.992  Volume: 177.375
  Hydrophobic surface: 220.441  Hydrophilic surface: 167.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01047524
CHEMDIV-ZINC06857910