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NCID-ZINC01570553

 MMsINC code: MMs02230862
Type: Ionized
Formula: C13H14O4S-2
SMILES:   S(C)c1c(cc(cc1C(=O)[O-])C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C13H16O4S/c1-13(2,3)7-5-8(11(14)15)10(18-4)9(6-7)12(16)17/h5-6H,1-4H3,(H,14,15)(H,16,17)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.317 g/mol  logS: -4.88556  SlogP: 0.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130393  Sterimol/B1: 2.43918  Sterimol/B2: 4.36067  Sterimol/B3: 4.82411
  Sterimol/B4: 5.79794  Sterimol/L: 12.6234 
 
 Surface and Volume Properties
  Accessible surface: 460.214  Positive charged surface: 214.562  Negative charged surface: 245.652  Volume: 245.875
  Hydrophobic surface: 232.939  Hydrophilic surface: 227.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02230861
NCID-ZINC01570553