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NCID-ZINC01713375

 MMsINC code: MMs02339891
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)=104.48 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: 0.0983317  Sterimol/B1: 2.7995  Sterimol/B2: 3.20144  Sterimol/B3: 3.55241
  Sterimol/B4: 5.52681  Sterimol/L: 12.4099 
 
 Surface and Volume Properties
  Accessible surface: 427.225  Positive charged surface: 248.766  Negative charged surface: 178.459  Volume: 211.5
  Hydrophobic surface: 97.3238  Hydrophilic surface: 329.9012
 
 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


MMs02339892
NCID-ZINC01713375