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PUBCHEM-ZINC04476938

 MMsINC code: MMs03124831
Type: Ionized
Formula: C10H7O2S-
SMILES:   S(=O)([O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C10H8O2S/c11-13(12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -3.53383  SlogP: 2.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262964  Sterimol/B1: 3.08602  Sterimol/B2: 3.08639  Sterimol/B3: 3.74196
  Sterimol/B4: 4.47834  Sterimol/L: 11.4361 
 
 Surface and Volume Properties
  Accessible surface: 361.326  Positive charged surface: 165.708  Negative charged surface: 185.551  Volume: 169.75
  Hydrophobic surface: 289.208  Hydrophilic surface: 72.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03124830
PUBCHEM-ZINC04476938