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ENAMINE-ZINC05937570

 MMsINC code: MMs01646569
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)Nc1ccccc1C(C)(C)C
InChI:   InChI=1/C22H22N2O3S/c1-22(2,3)16-10-4-5-11-17(16)23-20(25)14-24-18-12-6-8-15-9-7-13-19(21(15)18)28(24,26)27/h4-13H,14H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -7.05724  SlogP: 4.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103723  Sterimol/B1: 3.91468  Sterimol/B2: 4.22882  Sterimol/B3: 4.51057
  Sterimol/B4: 6.05233  Sterimol/L: 16.8236 
 
 Surface and Volume Properties
  Accessible surface: 630.065  Positive charged surface: 332.138  Negative charged surface: 287.111  Volume: 362.75
  Hydrophobic surface: 494.408  Hydrophilic surface: 135.657
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.