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ASINEX-ZINC00626834

 MMsINC code: MMs00142876
Type: Neutral
Formula: C19H17N3O5S
SMILES:   S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC=C
InChI:   InChI=1/C19H17N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(20,26)27/h2-10,23H,1,11H2,(H,21,24)(H2,20,26,27)

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Potential Energy
Epot(MMFF94)=72.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.427 g/mol  logS: -4.51214  SlogP: 1.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324406  Sterimol/B1: 2.12484  Sterimol/B2: 2.37054  Sterimol/B3: 4.18945
  Sterimol/B4: 9.34035  Sterimol/L: 15.49 
 
 Surface and Volume Properties
  Accessible surface: 593.72  Positive charged surface: 309.736  Negative charged surface: 283.985  Volume: 339.75
  Hydrophobic surface: 370.031  Hydrophilic surface: 223.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00142877
ASINEX-ZINC00626834