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NCID-ZINC01693992

 MMsINC code: MMs02325351
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1C)CCO
InChI:   InChI=1/C10H15NO2S/c1-7-9(6-14-4-3-12)5-11-8(2)10(7)13/h5,12-13H,3-4,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -1.23761  SlogP: 1.75324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624273  Sterimol/B1: 2.11681  Sterimol/B2: 3.02911  Sterimol/B3: 3.37451
  Sterimol/B4: 6.08151  Sterimol/L: 14.6266 
 
 Surface and Volume Properties
  Accessible surface: 437.117  Positive charged surface: 304.686  Negative charged surface: 132.432  Volume: 207.75
  Hydrophobic surface: 280.559  Hydrophilic surface: 156.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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: no related molecules available.