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CHEMBLOCK-ZINC01071860

 MMsINC code: MMs00513564
Type: Neutral
Formula: C23H21N3O3S
SMILES:   S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1cc(ccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H21N3O3S/c27-23(26-19-8-2-1-3-9-19)17-7-6-10-20(15-17)30(28,29)25-14-13-18-16-24-22-12-5-4-11-21(18)22/h1-12,15-16,24-25H,13-14H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.31212  SlogP: 3.94117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871618  Sterimol/B1: 2.46257  Sterimol/B2: 4.14228  Sterimol/B3: 4.75555
  Sterimol/B4: 10.344  Sterimol/L: 16.5303 
 
 Surface and Volume Properties
  Accessible surface: 701.932  Positive charged surface: 372.974  Negative charged surface: 324.303  Volume: 387.5
  Hydrophobic surface: 532.862  Hydrophilic surface: 169.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.