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ENAMINE-ZINC03887198

 MMsINC code: MMs01528444
Type: Neutral
Formula: C13H10N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H10N2O6S/c16-13(17)11-6-1-2-7-12(11)14-22(20,21)10-5-3-4-9(8-10)15(18)19/h1-8,14H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.297 g/mol  logS: -3.80635  SlogP: 2.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311838  Sterimol/B1: 2.68346  Sterimol/B2: 3.37097  Sterimol/B3: 5.23558
  Sterimol/B4: 6.5744  Sterimol/L: 11.0222 
 
 Surface and Volume Properties
  Accessible surface: 480.088  Positive charged surface: 209.498  Negative charged surface: 270.59  Volume: 254.75
  Hydrophobic surface: 248.285  Hydrophilic surface: 231.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01528445
ENAMINE-ZINC03887198