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PUBCHEM-ZINC05434293

 MMsINC code: MMs03268758
Type: Neutral
Formula: C11H12O2S
SMILES:   S1CCC(OC(=O)C)c2c1cccc2
InChI:   InChI=1/C11H12O2S/c1-8(12)13-10-6-7-14-11-5-3-2-4-9(10)11/h2-5,10H,6-7H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -3.14598  SlogP: 2.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793544  Sterimol/B1: 2.68576  Sterimol/B2: 3.5052  Sterimol/B3: 4.53762
  Sterimol/B4: 5.69699  Sterimol/L: 11.2391 
 
 Surface and Volume Properties
  Accessible surface: 399.153  Positive charged surface: 230.008  Negative charged surface: 169.145  Volume: 195.625
  Hydrophobic surface: 327.76  Hydrophilic surface: 71.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.