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PUBCHEM-ZINC06884162

 MMsINC code: MMs03888421
Type: Ionized
Formula: C10H11O2S-
SMILES:   S(C(C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C10H12O2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.29055  SlogP: 1.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115879  Sterimol/B1: 2.28087  Sterimol/B2: 4.10635  Sterimol/B3: 4.71628
  Sterimol/B4: 5.00099  Sterimol/L: 11.3123 
 
 Surface and Volume Properties
  Accessible surface: 387.602  Positive charged surface: 198.907  Negative charged surface: 188.695  Volume: 189.25
  Hydrophobic surface: 253.356  Hydrophilic surface: 134.246
 
 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:


MMs03888420
PUBCHEM-ZINC06884162