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PUBCHEM-ZINC06858477

MMsINC code: MMs03878061

Type: Neutral
Formula: C7H13NO4S
SMILES:   SC1OC(C(=O)NCC)C(O)C1O
InChI:   InChI=1/C7H13NO4S/c1-2-8-6(11)5-3(9)4(10)7(13)12-5/h3-5,7,9-10,13H,2H2,1H3,(H,8,11)/t3-,4+,5+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=64.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: -0.84591  SlogP: -1.501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890234  Sterimol/B1: 2.93338  Sterimol/B2: 3.18082  Sterimol/B3: 3.43218
  Sterimol/B4: 3.95543  Sterimol/L: 13.0913 
 
 Surface and Volume Properties
  Accessible surface: 399.696  Positive charged surface: 274.183  Negative charged surface: 125.514  Volume: 179.125
  Hydrophobic surface: 201.979  Hydrophilic surface: 197.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.