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CHEMDIV-ZINC06748776

 MMsINC code: MMs01011146
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C22H23N3O2S/c1-15(2)27-12-6-11-23-21(26)17-9-10-19-20(13-17)28-22-24-18(14-25(19)22)16-7-4-3-5-8-16/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.4529  SlogP: 4.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094718  Sterimol/B1: 2.50764  Sterimol/B2: 3.12454  Sterimol/B3: 4.16248
  Sterimol/B4: 7.48238  Sterimol/L: 23.8512 
 
 Surface and Volume Properties
  Accessible surface: 714.035  Positive charged surface: 417.339  Negative charged surface: 296.696  Volume: 381.875
  Hydrophobic surface: 579.786  Hydrophilic surface: 134.249
 
 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.