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PUBCHEM-ZINC05918546

 MMsINC code: MMs03443378
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2cc(OC)ccc2)cc1
InChI:   InChI=1/C22H20N2O3S/c1-27-20-7-4-5-17(15-20)16-23-19-9-11-21(12-10-19)28(25,26)24-14-13-18-6-2-3-8-22(18)24/h2-12,15-16H,13-14H2,1H3/b23-16+

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Potential Energy
Epot(MMFF94)=94.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.28129  SlogP: 4.19717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462285  Sterimol/B1: 4.00145  Sterimol/B2: 4.23721  Sterimol/B3: 4.67795
  Sterimol/B4: 5.09862  Sterimol/L: 20.1729 
 
 Surface and Volume Properties
  Accessible surface: 657.802  Positive charged surface: 399.317  Negative charged surface: 258.485  Volume: 368.5
  Hydrophobic surface: 578.235  Hydrophilic surface: 79.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.