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PUBCHEM-ZINC06030215

 MMsINC code: MMs03502668
Type: Neutral
Formula: C8H16N2O5S
SMILES:   S1CCN(N=O)C1C(O)C(O)C(O)C(O)C
InChI:   InChI=1/C8H16N2O5S/c1-4(11)5(12)6(13)7(14)8-10(9-15)2-3-16-8/h4-8,11-14H,2-3H2,1H3/t4-,5+,6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=81.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.291 g/mol  logS: -0.32933  SlogP: -1.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103157  Sterimol/B1: 2.70616  Sterimol/B2: 3.70983  Sterimol/B3: 4.09994
  Sterimol/B4: 4.55043  Sterimol/L: 13.2354 
 
 Surface and Volume Properties
  Accessible surface: 433.225  Positive charged surface: 273.075  Negative charged surface: 160.15  Volume: 213.625
  Hydrophobic surface: 260.411  Hydrophilic surface: 172.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.