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NCID-ZINC05614831

 MMsINC code: MMs02480533
Type: Ionized
Formula: C14H14N3O6S-
SMILES:   S(=O)(=O)([O-])c1ccc(N=Nc2nc(C)c(O)c(CO)c2CO)cc1
InChI:   InChI=1/C14H15N3O6S/c1-8-13(20)11(6-18)12(7-19)14(15-8)17-16-9-2-4-10(5-3-9)24(21,22)23/h2-5,18-20H,6-7H2,1H3,(H,21,22,23)/p-1/b17-16+

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Potential Energy
Epot(MMFF94)=49.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.347 g/mol  logS: -1.94587  SlogP: 1.93252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320502  Sterimol/B1: 2.28711  Sterimol/B2: 2.91912  Sterimol/B3: 3.38984
  Sterimol/B4: 8.0311  Sterimol/L: 16.1924 
 
 Surface and Volume Properties
  Accessible surface: 563.576  Positive charged surface: 294.084  Negative charged surface: 269.492  Volume: 288.875
  Hydrophobic surface: 309.767  Hydrophilic surface: 253.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02480532
NCID-ZINC05614831