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ENAMINE-ZINC06147317

 MMsINC code: MMs01658924
Type: Tautomer
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCc2[nH]c3c(n2)cccc3)cc1)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O3S/c1-16-7-13-19(14-8-16)29(26,27)25(2)17-9-11-18(12-10-17)28-15-22-23-20-5-3-4-6-21(20)24-22/h3-14H,15H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.66602  SlogP: 4.54182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443554  Sterimol/B1: 2.30757  Sterimol/B2: 3.79411  Sterimol/B3: 3.98392
  Sterimol/B4: 8.61037  Sterimol/L: 20.6084 
 
 Surface and Volume Properties
  Accessible surface: 692.129  Positive charged surface: 409.085  Negative charged surface: 283.044  Volume: 380.375
  Hydrophobic surface: 588.638  Hydrophilic surface: 103.491
 
 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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Parent related molecule:


MMs01658923
ENAMINE-ZINC06147317