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PUBCHEM-ZINC04879992

 MMsINC code: MMs03181484
Type: Ionized
Formula: C8H10N3O6S-
SMILES:   [S-]c1[n+](c[nH]c1[N+](=O)[O-])C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C8H10N3O6S/c12-1-3-4(13)5(14)7(17-3)10-2-9-6(8(10)18)11(15)16/h2-5,7,12-13,18H,1H2/q-1/t3-,4+,5+,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.249 g/mol  logS: -2.05936  SlogP: -1.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142648  Sterimol/B1: 2.54126  Sterimol/B2: 2.80096  Sterimol/B3: 5.15204
  Sterimol/B4: 5.38653  Sterimol/L: 12.9396 
 
 Surface and Volume Properties
  Accessible surface: 430.694  Positive charged surface: 207.491  Negative charged surface: 223.203  Volume: 210.375
  Hydrophobic surface: 106.881  Hydrophilic surface: 323.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 2
  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:


MMs03181482
PUBCHEM-ZINC04879992