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PUBCHEM-ZINC06426043

 MMsINC code: MMs03725592
Type: Ionized
Formula: C12H15O2S-
SMILES:   S(Cc1ccc(cc1C)C)C(C(=O)[O-])C
InChI:   InChI=1/C12H16O2S/c1-8-4-5-11(9(2)6-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -3.88166  SlogP: 1.94144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550979  Sterimol/B1: 3.28697  Sterimol/B2: 3.35127  Sterimol/B3: 4.04887
  Sterimol/B4: 4.93403  Sterimol/L: 13.7501 
 
 Surface and Volume Properties
  Accessible surface: 448.874  Positive charged surface: 246.691  Negative charged surface: 202.183  Volume: 225
  Hydrophobic surface: 322.562  Hydrophilic surface: 126.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03725591
PUBCHEM-ZINC06426043