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NCID-ZINC01696627

 MMsINC code: MMs02327359
Type: Neutral
Formula: C11H17NO2S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1C)C(CO)C
InChI:   InChI=1/C11H17NO2S/c1-7(5-13)15-6-10-4-12-9(3)11(14)8(10)2/h4,7,13-14H,5-6H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.328 g/mol  logS: -1.56482  SlogP: 2.14174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638023  Sterimol/B1: 2.05801  Sterimol/B2: 3.2335  Sterimol/B3: 3.29777
  Sterimol/B4: 5.98107  Sterimol/L: 14.5543 
 
 Surface and Volume Properties
  Accessible surface: 450.689  Positive charged surface: 308.095  Negative charged surface: 142.595  Volume: 224.75
  Hydrophobic surface: 284.876  Hydrophilic surface: 165.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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.