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PUBCHEM-ZINC05948211

 MMsINC code: MMs03456667
Type: Ionized
Formula: C13H9O3S-
SMILES:   S(=O)(=O)([O-])c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C13H10O3S/c14-17(15,16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -4.40373  SlogP: 2.16187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196489  Sterimol/B1: 2.53656  Sterimol/B2: 3.23328  Sterimol/B3: 3.64955
  Sterimol/B4: 4.36508  Sterimol/L: 13.5172 
 
 Surface and Volume Properties
  Accessible surface: 424.386  Positive charged surface: 173.433  Negative charged surface: 239.93  Volume: 213.75
  Hydrophobic surface: 310.544  Hydrophilic surface: 113.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03456666
PUBCHEM-ZINC05948211