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PUBCHEM-ZINC03145421

 MMsINC code: MMs03001090
Type: Neutral
Formula: C16H16N2O4S2
SMILES:   S(Sc1cc(C)c(cc1[N+](=O)[O-])C)c1cc(C)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C16H16N2O4S2/c1-9-5-13(17(19)20)15(7-11(9)3)23-24-16-8-12(4)10(2)6-14(16)18(21)22/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -8.81008  SlogP: 5.53608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230862  Sterimol/B1: 2.44151  Sterimol/B2: 4.84597  Sterimol/B3: 5.82223
  Sterimol/B4: 6.57307  Sterimol/L: 13.7126 
 
 Surface and Volume Properties
  Accessible surface: 567.489  Positive charged surface: 239.417  Negative charged surface: 328.073  Volume: 312.875
  Hydrophobic surface: 418.937  Hydrophilic surface: 148.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.