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IBS-ZINC00712275

 MMsINC code: MMs01757434
Type: Neutral
Formula: C11H8O3S
SMILES:   s1cccc1\C=C\c1occc1C(O)=O
InChI:   InChI=1/C11H8O3S/c12-11(13)9-5-6-14-10(9)4-3-8-2-1-7-15-8/h1-7H,(H,12,13)/b4-3+

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Potential Energy
Epot(MMFF94)=20.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -3.1598  SlogP: 3.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.02461e-07  Sterimol/B1: 2.18429  Sterimol/B2: 2.18571  Sterimol/B3: 4.40008
  Sterimol/B4: 4.51191  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 414.183  Positive charged surface: 176.87  Negative charged surface: 237.313  Volume: 198.25
  Hydrophobic surface: 317.421  Hydrophilic surface: 96.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01757435
IBS-ZINC00712275