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NCID-ZINC04769344

 MMsINC code: MMs02402105
Type: Ionized
Formula: C8H7O3S-
SMILES:   S(=O)(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.93134  SlogP: -0.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713836  Sterimol/B1: 2.31885  Sterimol/B2: 3.54397  Sterimol/B3: 3.5878
  Sterimol/B4: 3.97856  Sterimol/L: 11.7523 
 
 Surface and Volume Properties
  Accessible surface: 356.531  Positive charged surface: 167.18  Negative charged surface: 189.352  Volume: 159
  Hydrophobic surface: 214.939  Hydrophilic surface: 141.592
 
 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:


MMs02402104
NCID-ZINC04769344