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NCID-ZINC01563577

 MMsINC code: MMs02225348
Type: Neutral
Formula: C11H12O2S
SMILES:   S1CC2C(OCOC2)c2c1cccc2
InChI:   InChI=1/C11H12O2S/c1-2-4-10-9(3-1)11-8(6-14-10)5-12-7-13-11/h1-4,8,11H,5-7H2/t8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=26.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -2.74463  SlogP: 2.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612363  Sterimol/B1: 2.85774  Sterimol/B2: 2.95686  Sterimol/B3: 3.05652
  Sterimol/B4: 6.00978  Sterimol/L: 11.1951 
 
 Surface and Volume Properties
  Accessible surface: 380.848  Positive charged surface: 248.572  Negative charged surface: 132.276  Volume: 191
  Hydrophobic surface: 302.983  Hydrophilic surface: 77.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.