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NCID-ZINC05886980

 MMsINC code: MMs02510016
Type: Ionized
Formula: C10H13N2O5S-
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C(OC)=N
InChI:   InChI=1/C10H13N2O5S/c1-16-9(11)4-3-18-10(12-4)8-7(15)6(14)5(2-13)17-8/h3,5-8,11,13-14H,2H2,1H3/q-1/b11-9+/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=70.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.289 g/mol  logS: -0.55068  SlogP: -0.19743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843257  Sterimol/B1: 1.81162  Sterimol/B2: 3.35272  Sterimol/B3: 4.08861
  Sterimol/B4: 7.27488  Sterimol/L: 14.2884 
 
 Surface and Volume Properties
  Accessible surface: 458.664  Positive charged surface: 283.051  Negative charged surface: 175.613  Volume: 227.25
  Hydrophobic surface: 278.302  Hydrophilic surface: 180.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02510015
NCID-ZINC05886980