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NCID-ZINC05567245

 MMsINC code: MMs02475966
Type: Ionized
Formula: C10H13N2O6S-
SMILES:   s1cc(nc1NC1OC(CO)C(O)C1[O-])C(OC)=O
InChI:   InChI=1/C10H13N2O6S/c1-17-9(16)4-3-19-10(11-4)12-8-7(15)6(14)5(2-13)18-8/h3,5-8,13-14H,2H2,1H3,(H,11,12)/q-1/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.288 g/mol  logS: -0.82347  SlogP: -0.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777689  Sterimol/B1: 2.68418  Sterimol/B2: 3.69736  Sterimol/B3: 4.47893
  Sterimol/B4: 5.0879  Sterimol/L: 14.7838 
 
 Surface and Volume Properties
  Accessible surface: 490.52  Positive charged surface: 309.652  Negative charged surface: 180.868  Volume: 237.125
  Hydrophobic surface: 281.348  Hydrophilic surface: 209.172
 
 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:


MMs02475965
NCID-ZINC05567245