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PUBCHEM-ZINC04879990

 MMsINC code: MMs03181480
Type: Neutral
Formula: C8H11N3O6S
SMILES:   [S-]c1[n+](c[nH]c1[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/h2-5,7,12-14,18H,1H2/t3-,4+,5+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.257 g/mol  logS: -1.98784  SlogP: -2.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117616  Sterimol/B1: 2.64571  Sterimol/B2: 2.94392  Sterimol/B3: 4.45546
  Sterimol/B4: 5.31431  Sterimol/L: 13.2174 
 
 Surface and Volume Properties
  Accessible surface: 439.034  Positive charged surface: 264.449  Negative charged surface: 174.585  Volume: 215.625
  Hydrophobic surface: 111.831  Hydrophilic surface: 327.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Ions/Tautomers related molecules


MMs03181481
PUBCHEM-ZINC04879990