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ENAMINE-ZINC03078594

 MMsINC code: MMs01289924
Type: Ionized
Formula: C10H11O2S-
SMILES:   S(CC(=O)[O-])c1cc(ccc1C)C
InChI:   InChI=1/C10H12O2S/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.29696  SlogP: 1.14544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614441  Sterimol/B1: 2.70333  Sterimol/B2: 2.71883  Sterimol/B3: 3.31337
  Sterimol/B4: 6.72649  Sterimol/L: 12.1769 
 
 Surface and Volume Properties
  Accessible surface: 400.585  Positive charged surface: 201.833  Negative charged surface: 198.752  Volume: 186.5
  Hydrophobic surface: 279.785  Hydrophilic surface: 120.8
 
 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:


MMs01289923
ENAMINE-ZINC03078594