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IBS-ZINC04870908

 MMsINC code: MMs01903848
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CC2OCCC2)C(=O)C\1=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C20H18N2O6S/c23-18(15-4-2-10-29-15)16-17(12-5-7-13(8-6-12)22(26)27)21(20(25)19(16)24)11-14-3-1-9-28-14/h2,4-8,10,14,17,23H,1,3,9,11H2/b18-16+/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=115.235 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: 0.131776  Sterimol/B1: 2.22401  Sterimol/B2: 3.47311  Sterimol/B3: 4.2902
  Sterimol/B4: 11.2688  Sterimol/L: 15.3099 
 
 Surface and Volume Properties
  Accessible surface: 627.12  Positive charged surface: 329.545  Negative charged surface: 297.575  Volume: 357
  Hydrophobic surface: 455.946  Hydrophilic surface: 171.174
 
 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:


MMs01903845
IBS-ZINC04870908