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PUBCHEM-ZINC05558083

MMsINC code: MMs03306505

Type: Neutral
Formula: C5H11NO2S
SMILES:   S(CC(N)C(OC)=O)C
InChI:   InChI=1/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: -0.68195  SlogP: -0.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723346  Sterimol/B1: 2.46416  Sterimol/B2: 2.71805  Sterimol/B3: 3.05607
  Sterimol/B4: 5.1647  Sterimol/L: 11.7472 
 
 Surface and Volume Properties
  Accessible surface: 347.7  Positive charged surface: 244.009  Negative charged surface: 103.69  Volume: 143.5
  Hydrophobic surface: 223.142  Hydrophilic surface: 124.558
 
 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


MMs03306506
PUBCHEM-ZINC05558083