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PUBCHEM-ZINC04879990

 MMsINC code: MMs03181481
Type: Tautomer
Formula: C8H11N3O6S
SMILES:   S=C1N(C=NC1[N+](=O)[O-])C1OC(CO)C(O)C1O
InChI:   InChI=1/C8H11N3O6S/c12-1-3-4(13)5(14)7(17-3)10-2-9-6(8(10)18)11(15)16/h2-7,12-14H,1H2/t3-,4+,5+,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=117.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.257 g/mol  logS: -1.64363  SlogP: -2.3005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117596  Sterimol/B1: 2.68193  Sterimol/B2: 3.02274  Sterimol/B3: 3.61093
  Sterimol/B4: 5.83541  Sterimol/L: 12.1551 
 
 Surface and Volume Properties
  Accessible surface: 426.469  Positive charged surface: 253.549  Negative charged surface: 172.919  Volume: 211.875
  Hydrophobic surface: 138.546  Hydrophilic surface: 287.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03181480
PUBCHEM-ZINC04879990