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IBS-ZINC06760190

 MMsINC code: MMs01970651
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1c(nc(C)c1C(=O)NCc1ccc(S(=O)(=O)N)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4S2/c1-12-17(27-19(22-12)14-5-7-15(26-2)8-6-14)18(23)21-11-13-3-9-16(10-4-13)28(20,24)25/h3-10H,11H2,1-2H3,(H,21,23)(H2,20,24,25)

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Potential Energy
Epot(MMFF94)=45.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.5975  SlogP: 2.97092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264806  Sterimol/B1: 1.969  Sterimol/B2: 3.61743  Sterimol/B3: 3.61779
  Sterimol/B4: 10.1315  Sterimol/L: 19.8944 
 
 Surface and Volume Properties
  Accessible surface: 690.607  Positive charged surface: 400.917  Negative charged surface: 289.69  Volume: 364.125
  Hydrophobic surface: 493.023  Hydrophilic surface: 197.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01970652
IBS-ZINC06760190