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NCID-ZINC01724843

 MMsINC code: MMs02348770
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(CC(N)C(OC)=O)CCCC
InChI:   InChI=1/C8H17NO2S/c1-3-4-5-12-6-7(9)8(10)11-2/h7H,3-6,9H2,1-2H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.72615  SlogP: 1.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369189  Sterimol/B1: 2.86968  Sterimol/B2: 3.05032  Sterimol/B3: 3.6202
  Sterimol/B4: 4.4558  Sterimol/L: 15.3684 
 
 Surface and Volume Properties
  Accessible surface: 443.731  Positive charged surface: 342.617  Negative charged surface: 101.114  Volume: 196.375
  Hydrophobic surface: 300.819  Hydrophilic surface: 142.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.