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ENAMINE-ZINC03459982

 MMsINC code: MMs01456648
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)Nc1ccccc1OCC)-c1ccccc1
InChI:   InChI=1/C22H19N3O2S/c1-2-27-20-12-7-6-11-17(20)23-22(26)19-15-18(21-13-8-14-28-21)24-25(19)16-9-4-3-5-10-16/h3-15H,2H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=109.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -6.05702  SlogP: 5.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365617  Sterimol/B1: 2.76626  Sterimol/B2: 3.61696  Sterimol/B3: 4.25411
  Sterimol/B4: 10.8219  Sterimol/L: 15.0597 
 
 Surface and Volume Properties
  Accessible surface: 682.971  Positive charged surface: 366.59  Negative charged surface: 316.381  Volume: 370.25
  Hydrophobic surface: 608.453  Hydrophilic surface: 74.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.