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PUBCHEM-ZINC03173051

 MMsINC code: MMs03005035
Type: Ionized
Formula: C11H15O3S-
SMILES:   S(Cc1cc(oc1C)C(=O)[O-])CCCC
InChI:   InChI=1/C11H16O3S/c1-3-4-5-15-7-9-6-10(11(12)13)14-8(9)2/h6H,3-5,7H2,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -3.68933  SlogP: 2.25122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458385  Sterimol/B1: 2.2409  Sterimol/B2: 3.60789  Sterimol/B3: 4.43475
  Sterimol/B4: 4.69121  Sterimol/L: 16.329 
 
 Surface and Volume Properties
  Accessible surface: 478.476  Positive charged surface: 280.832  Negative charged surface: 197.644  Volume: 220.625
  Hydrophobic surface: 316.502  Hydrophilic surface: 161.974
 
 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:


MMs03005034
PUBCHEM-ZINC03173051