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PUBCHEM-ZINC05945738

 MMsINC code: MMs03455823
Type: Ionized
Formula: C11H7N2O3S-
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)/p-1/b8-5+

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Potential Energy
Epot(MMFF94)=32.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.94456  SlogP: -0.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687603  Sterimol/B1: 2.38068  Sterimol/B2: 2.53283  Sterimol/B3: 3.44274
  Sterimol/B4: 6.68295  Sterimol/L: 13.716 
 
 Surface and Volume Properties
  Accessible surface: 428.579  Positive charged surface: 189.185  Negative charged surface: 239.395  Volume: 208.75
  Hydrophobic surface: 167.651  Hydrophilic surface: 260.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03455822
PUBCHEM-ZINC05945738