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NCID-ZINC04683173

 MMsINC code: MMs02392827
Type: Neutral
Formula: C7H11NO5S
SMILES:   S=C1OC2C(OC(CO)C(O)C2O)N1
InChI:   InChI=1/C7H11NO5S/c9-1-2-3(10)4(11)5-6(12-2)8-7(14)13-5/h2-6,9-11H,1H2,(H,8,14)/t2-,3+,4+,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=67.1863 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: 0.135353  Sterimol/B1: 2.96792  Sterimol/B2: 3.13127  Sterimol/B3: 3.21565
  Sterimol/B4: 5.53085  Sterimol/L: 12.2625 
 
 Surface and Volume Properties
  Accessible surface: 387.815  Positive charged surface: 233.188  Negative charged surface: 154.627  Volume: 175.375
  Hydrophobic surface: 104.781  Hydrophilic surface: 283.034
 
 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.