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NCID-ZINC01651912

 MMsINC code: MMs02291197
Type: Ionized
Formula: C7H5N2O7S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.19 g/mol  logS: -3.2474  SlogP: 0.71552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737094  Sterimol/B1: 2.88899  Sterimol/B2: 3.08379  Sterimol/B3: 5.09312
  Sterimol/B4: 5.09442  Sterimol/L: 10.254 
 
 Surface and Volume Properties
  Accessible surface: 393.864  Positive charged surface: 85.8097  Negative charged surface: 308.054  Volume: 178.625
  Hydrophobic surface: 126.771  Hydrophilic surface: 267.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02291196
NCID-ZINC01651912