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ENAMINE-ZINC01599543

 MMsINC code: MMs01242916
Type: Neutral
Formula: C10H12O2S
SMILES:   S(CC(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C10H12O2S/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -3.03651  SlogP: 2.48014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211255  Sterimol/B1: 2.51215  Sterimol/B2: 2.51287  Sterimol/B3: 2.87805
  Sterimol/B4: 5.87927  Sterimol/L: 13.423 
 
 Surface and Volume Properties
  Accessible surface: 403.675  Positive charged surface: 232.621  Negative charged surface: 171.054  Volume: 191.5
  Hydrophobic surface: 278.32  Hydrophilic surface: 125.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01242917
ENAMINE-ZINC01599543