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NCID-ZINC01579446

 MMsINC code: MMs02237258
Type: Neutral
Formula: C14H15N3O5S
SMILES:   S(=O)(=O)(N\N=C\c1[n+]([O-])cccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H15N3O5S/c1-21-13-7-6-12(9-14(13)22-2)23(19,20)16-15-10-11-5-3-4-8-17(11)18/h3-10,16H,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.356 g/mol  logS: -2.84147  SlogP: 0.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167802  Sterimol/B1: 2.28276  Sterimol/B2: 4.1876  Sterimol/B3: 6.55837
  Sterimol/B4: 6.71237  Sterimol/L: 15.0176 
 
 Surface and Volume Properties
  Accessible surface: 553.706  Positive charged surface: 349.886  Negative charged surface: 203.82  Volume: 288
  Hydrophobic surface: 416.308  Hydrophilic surface: 137.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.