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NCID-ZINC00402043

 MMsINC code: MMs02216533
Type: Ionized
Formula: C12H13O5S-
SMILES:   S=C(Cc1cc(OC)c(OC)c(OC)c1)C(=O)[O-]
InChI:   InChI=1/C12H14O5S/c1-15-8-4-7(6-10(18)12(13)14)5-9(16-2)11(8)17-3/h4-5H,6H2,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -3.41197  SlogP: 0.37467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102269  Sterimol/B1: 2.4877  Sterimol/B2: 3.39543  Sterimol/B3: 3.56495
  Sterimol/B4: 8.88636  Sterimol/L: 12.0409 
 
 Surface and Volume Properties
  Accessible surface: 479.831  Positive charged surface: 320.476  Negative charged surface: 159.355  Volume: 241.875
  Hydrophobic surface: 324.045  Hydrophilic surface: 155.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02216532
NCID-ZINC00402043