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NANOSIN-ZINC01683625

 MMsINC code: MMs02199074
Type: Neutral
Formula: C6H6N2O6S
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])cc(N)c1O
InChI:   InChI=1/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=45.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.188 g/mol  logS: -1.58411  SlogP: -0.4364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419752  Sterimol/B1: 2.52627  Sterimol/B2: 3.31187  Sterimol/B3: 4.58811
  Sterimol/B4: 5.27613  Sterimol/L: 10.2186 
 
 Surface and Volume Properties
  Accessible surface: 373.601  Positive charged surface: 156.641  Negative charged surface: 216.961  Volume: 162.875
  Hydrophobic surface: 79.8457  Hydrophilic surface: 293.7553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02199075
NANOSIN-ZINC01683625