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PUBCHEM-ZINC06379038

 MMsINC code: MMs03692319
Type: Neutral
Formula: C10H14N2O5S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1O)C(OC)=N
InChI:   InChI=1/C10H14N2O5S/c1-16-9(11)4-3-18-10(12-4)8-7(15)6(14)5(2-13)17-8/h3,5-8,11,13-15H,2H2,1H3/b11-9-/t5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -0.47916  SlogP: -0.63563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945122  Sterimol/B1: 2.43794  Sterimol/B2: 3.5075  Sterimol/B3: 4.36982
  Sterimol/B4: 5.09756  Sterimol/L: 14.4406 
 
 Surface and Volume Properties
  Accessible surface: 473.679  Positive charged surface: 335.916  Negative charged surface: 137.763  Volume: 229.25
  Hydrophobic surface: 281.285  Hydrophilic surface: 192.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.