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NCID-ZINC05536718

 MMsINC code: MMs02470596
Type: Neutral
Formula: C11H14O2S
SMILES:   S1C(CO)C(O)CC1c1ccccc1
InChI:   InChI=1/C11H14O2S/c12-7-11-9(13)6-10(14-11)8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=62.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.29585  SlogP: 1.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117717  Sterimol/B1: 3.24883  Sterimol/B2: 3.55296  Sterimol/B3: 3.84934
  Sterimol/B4: 4.02548  Sterimol/L: 12.7271 
 
 Surface and Volume Properties
  Accessible surface: 413.136  Positive charged surface: 275.81  Negative charged surface: 137.326  Volume: 201.75
  Hydrophobic surface: 307.976  Hydrophilic surface: 105.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.