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PUBCHEM-ZINC06024017

 MMsINC code: MMs03498794
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C22H23N3O3S/c1-17-2-7-20(8-3-17)25-29(27,28)21-9-4-18(5-10-21)6-11-22(26)24-16-19-12-14-23-15-13-19/h2-5,7-10,12-15,25H,6,11,16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.11992  SlogP: 3.70619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508864  Sterimol/B1: 2.05906  Sterimol/B2: 3.50049  Sterimol/B3: 4.40352
  Sterimol/B4: 8.98874  Sterimol/L: 20.5551 
 
 Surface and Volume Properties
  Accessible surface: 705.381  Positive charged surface: 449.78  Negative charged surface: 255.601  Volume: 386.75
  Hydrophobic surface: 557.954  Hydrophilic surface: 147.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.