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ASINEX-ZINC04998266

 MMsINC code: MMs00427575
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(NC(C)c1onc(n1)-c1ccc(cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H20N4O4S/c1-12-4-6-15(7-5-12)18-21-19(27-22-18)13(2)23-28(25,26)17-10-8-16(9-11-17)20-14(3)24/h4-11,13,23H,1-3H3,(H,20,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -5.80019  SlogP: 3.13842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334506  Sterimol/B1: 2.71177  Sterimol/B2: 3.54817  Sterimol/B3: 4.42771
  Sterimol/B4: 6.23177  Sterimol/L: 22.2653 
 
 Surface and Volume Properties
  Accessible surface: 666.472  Positive charged surface: 356.219  Negative charged surface: 310.253  Volume: 359.375
  Hydrophobic surface: 471.967  Hydrophilic surface: 194.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.