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PUBCHEM-ZINC02685372

 MMsINC code: MMs02909899
Type: Neutral
Formula: C9H8N2O6S2
SMILES:   S(CC(O)=O)c1c([N+](=O)[O-])cc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O6S2/c1-18-5-2-6(10(14)15)9(19-4-8(12)13)7(3-5)11(16)17/h2-3H,4H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=94.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.303 g/mol  logS: -5.00398  SlogP: 2.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557692  Sterimol/B1: 2.54539  Sterimol/B2: 3.81637  Sterimol/B3: 4.27678
  Sterimol/B4: 6.26427  Sterimol/L: 14.5806 
 
 Surface and Volume Properties
  Accessible surface: 457.233  Positive charged surface: 175.909  Negative charged surface: 281.324  Volume: 227.25
  Hydrophobic surface: 169.334  Hydrophilic surface: 287.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02909900
PUBCHEM-ZINC02685372