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PUBCHEM-ZINC06292547

 MMsINC code: MMs03659984
Type: Neutral
Formula: C7H11NO5S
SMILES:   S=C1OC2C(OC(C(O)CO)C2O)N1
InChI:   InChI=1/C7H11NO5S/c9-1-2(10)4-3(11)5-6(12-4)8-7(14)13-5/h2-6,9-11H,1H2,(H,8,14)/t2-,3-,4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.233 g/mol  logS: -0.78832  SlogP: -2.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855705  Sterimol/B1: 2.69147  Sterimol/B2: 2.85873  Sterimol/B3: 3.12776
  Sterimol/B4: 5.37771  Sterimol/L: 13.3849 
 
 Surface and Volume Properties
  Accessible surface: 393.708  Positive charged surface: 235.349  Negative charged surface: 158.359  Volume: 176.875
  Hydrophobic surface: 104.978  Hydrophilic surface: 288.73
 
 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.