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CHEMBRIDGE-ZINC02784263

 MMsINC code: MMs00716578
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S\1CC(=O)N/C/1=N/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H8N2O3S/c13-8-5-16-10(12-8)11-7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=23.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -3.23513  SlogP: 1.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343064  Sterimol/B1: 2.84167  Sterimol/B2: 2.91469  Sterimol/B3: 3.14623
  Sterimol/B4: 5.00504  Sterimol/L: 14.0368 
 
 Surface and Volume Properties
  Accessible surface: 414.137  Positive charged surface: 228.861  Negative charged surface: 185.276  Volume: 197.125
  Hydrophobic surface: 184.433  Hydrophilic surface: 229.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00716579
CHEMBRIDGE-ZINC02784263