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ENAMINE-ZINC04205342

 MMsINC code: MMs01533670
Type: Ionized
Formula: C14H15O2S-
SMILES:   S(C=1CCCCC=1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C14H16O2S/c1-10-6-8-11(9-7-10)17-13-5-3-2-4-12(13)14(15)16/h6-9H,2-5H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -4.34712  SlogP: 2.66512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138629  Sterimol/B1: 2.5262  Sterimol/B2: 4.18781  Sterimol/B3: 5.01123
  Sterimol/B4: 5.34307  Sterimol/L: 12.8877 
 
 Surface and Volume Properties
  Accessible surface: 457.527  Positive charged surface: 262.037  Negative charged surface: 195.489  Volume: 241.5
  Hydrophobic surface: 356.173  Hydrophilic surface: 101.354
 
 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:


MMs01533669
ENAMINE-ZINC04205342