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PUBCHEM-ZINC04419823

 MMsINC code: MMs03120523
Type: Neutral
Formula: C8H13NO5S
SMILES:   S=C1OC2C(OC(CC(O)CO)C2O)N1
InChI:   InChI=1/C8H13NO5S/c10-2-3(11)1-4-5(12)6-7(13-4)9-8(15)14-6/h3-7,10-12H,1-2H2,(H,9,15)/t3-,4-,5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=73.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.26 g/mol  logS: -0.99009  SlogP: -1.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832964  Sterimol/B1: 2.50425  Sterimol/B2: 3.72662  Sterimol/B3: 4.08939
  Sterimol/B4: 4.2158  Sterimol/L: 14.6194 
 
 Surface and Volume Properties
  Accessible surface: 427.806  Positive charged surface: 264.324  Negative charged surface: 163.482  Volume: 193.75
  Hydrophobic surface: 133.604  Hydrophilic surface: 294.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.