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CHEMDIV-ZINC00257888

 MMsINC code: MMs00846924
Type: Ionized
Formula: C12H9O4S-
SMILES:   S(=O)(Cc1oc(cc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H10O4S/c13-12(14)11-7-6-9(16-11)8-17(15)10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)/p-1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -3.57729  SlogP: 1.2173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244236  Sterimol/B1: 2.36838  Sterimol/B2: 3.56391  Sterimol/B3: 3.95425
  Sterimol/B4: 4.48909  Sterimol/L: 15.1332 
 
 Surface and Volume Properties
  Accessible surface: 454.355  Positive charged surface: 213.483  Negative charged surface: 240.872  Volume: 216.625
  Hydrophobic surface: 297.543  Hydrophilic surface: 156.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00846923
CHEMDIV-ZINC00257888