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ENAMINE-ZINC03394072

 MMsINC code: MMs01415554
Type: Neutral
Formula: C8H10O2S
SMILES:   s1c(C)c(cc1C(O)=O)CC
InChI:   InChI=1/C8H10O2S/c1-3-6-4-7(8(9)10)11-5(6)2/h4H,3H2,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -2.15003  SlogP: 2.31709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773167  Sterimol/B1: 2.07681  Sterimol/B2: 2.13525  Sterimol/B3: 3.39451
  Sterimol/B4: 5.65269  Sterimol/L: 11.1832 
 
 Surface and Volume Properties
  Accessible surface: 355.73  Positive charged surface: 199.126  Negative charged surface: 156.604  Volume: 157.75
  Hydrophobic surface: 232.437  Hydrophilic surface: 123.293
 
 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


MMs01415555
ENAMINE-ZINC03394072