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IBS-ZINC04870971

 MMsINC code: MMs01903931
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CC2OCCC2)C(=O)C/1=O)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C20H18N2O6S/c23-18(15-7-3-9-29-15)16-17(12-4-1-5-13(10-12)22(26)27)21(20(25)19(16)24)11-14-6-2-8-28-14/h1,3-5,7,9-10,14,17,23H,2,6,8,11H2/b18-16-/t14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.15452  SlogP: 3.3525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244085  Sterimol/B1: 2.82786  Sterimol/B2: 5.075  Sterimol/B3: 6.4687
  Sterimol/B4: 7.3436  Sterimol/L: 14.6026 
 
 Surface and Volume Properties
  Accessible surface: 610.767  Positive charged surface: 331.77  Negative charged surface: 278.997  Volume: 356.875
  Hydrophobic surface: 412.996  Hydrophilic surface: 197.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01903927
IBS-ZINC04870971