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CHEMDIV-ZINC06766712

 MMsINC code: MMs01016775
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccccc1C)c1ccccc1
InChI:   InChI=1/C22H20N2O3S/c1-16-7-5-6-10-20(16)23-22(25)18-11-12-21-17(15-18)13-14-24(21)28(26,27)19-8-3-2-4-9-19/h2-12,15H,13-14H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.43663  SlogP: 3.99869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753803  Sterimol/B1: 2.64901  Sterimol/B2: 3.46406  Sterimol/B3: 5.64902
  Sterimol/B4: 7.29511  Sterimol/L: 18.5352 
 
 Surface and Volume Properties
  Accessible surface: 636.424  Positive charged surface: 348.228  Negative charged surface: 288.196  Volume: 361.375
  Hydrophobic surface: 554.832  Hydrophilic surface: 81.592
 
 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.