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NCID-ZINC01651912

 MMsINC code: MMs02291196
Type: Neutral
Formula: C7H6N2O7S
SMILES:   S(O)(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C7H6N2O7S/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13/h2-3H,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.198 g/mol  logS: -3.17588  SlogP: 0.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043729  Sterimol/B1: 2.78453  Sterimol/B2: 2.7961  Sterimol/B3: 5.33978
  Sterimol/B4: 5.34041  Sterimol/L: 10.8108 
 
 Surface and Volume Properties
  Accessible surface: 388.44  Positive charged surface: 118.247  Negative charged surface: 270.194  Volume: 179
  Hydrophobic surface: 126.306  Hydrophilic surface: 262.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02291197
NCID-ZINC01651912