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PUBCHEM-ZINC05945738

 MMsINC code: MMs03455822
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1ccccc1C(O)=O
InChI:   InChI=1/C11H8N2O3S/c14-9-8(12-11(17)13-9)5-6-3-1-2-4-7(6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17)/b8-5+

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Potential Energy
Epot(MMFF94)=48.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.68411  SlogP: 0.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573587  Sterimol/B1: 2.35035  Sterimol/B2: 2.55163  Sterimol/B3: 3.25761
  Sterimol/B4: 7.01736  Sterimol/L: 13.3289 
 
 Surface and Volume Properties
  Accessible surface: 424.021  Positive charged surface: 218.455  Negative charged surface: 205.566  Volume: 208.5
  Hydrophobic surface: 164.408  Hydrophilic surface: 259.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03455823
PUBCHEM-ZINC05945738