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PUBCHEM-ZINC00666108

 MMsINC code: MMs02723457
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NCc1ncccc1
InChI:   InChI=1/C22H23N3O3S/c26-22(24-17-20-8-4-5-15-23-20)14-11-18-9-12-21(13-10-18)29(27,28)25-16-19-6-2-1-3-7-19/h1-10,12-13,15,25H,11,14,16-17H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.74296  SlogP: 3.34187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340037  Sterimol/B1: 3.15356  Sterimol/B2: 3.48683  Sterimol/B3: 4.31172
  Sterimol/B4: 5.92917  Sterimol/L: 23.6992 
 
 Surface and Volume Properties
  Accessible surface: 731.953  Positive charged surface: 428.356  Negative charged surface: 303.597  Volume: 386.625
  Hydrophobic surface: 583.339  Hydrophilic surface: 148.614
 
 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.