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PUBCHEM-ZINC05285919

 MMsINC code: MMs03233408
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S(=O)(=O)(Nc1ccc2n(C)c(nc2c1[N+](=O)[O-])C)c1ccc(cc1)C
InChI:   InChI=1/C16H16N4O4S/c1-10-4-6-12(7-5-10)25(23,24)18-13-8-9-14-15(16(13)20(21)22)17-11(2)19(14)3/h4-9,18H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -4.61687  SlogP: 3.25834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193411  Sterimol/B1: 2.23155  Sterimol/B2: 3.97883  Sterimol/B3: 4.92176
  Sterimol/B4: 8.21524  Sterimol/L: 13.9928 
 
 Surface and Volume Properties
  Accessible surface: 569.958  Positive charged surface: 302.691  Negative charged surface: 267.268  Volume: 311.25
  Hydrophobic surface: 402.336  Hydrophilic surface: 167.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.