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IBS-ZINC00712275

 MMsINC code: MMs01757435
Type: Ionized
Formula: C11H7O3S-
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)/p-1/b4-3+

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Potential Energy
Epot(MMFF94)=20.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -3.42025  SlogP: 1.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.98569e-07  Sterimol/B1: 2.17989  Sterimol/B2: 2.19011  Sterimol/B3: 3.92717
  Sterimol/B4: 4.80231  Sterimol/L: 13.3817 
 
 Surface and Volume Properties
  Accessible surface: 410.641  Positive charged surface: 151.577  Negative charged surface: 259.064  Volume: 195.25
  Hydrophobic surface: 313.188  Hydrophilic surface: 97.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs01757434
IBS-ZINC00712275