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PUBCHEM-ZINC02890723

 MMsINC code: MMs02955075
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCC=C)C)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H27N3O4S/c1-6-13-23-22(27)19-9-7-8-10-20(19)24-21(26)17(4)25(30(5,28)29)18-12-11-15(2)16(3)14-18/h6-12,14,17H,1,13H2,2-5H3,(H,23,27)(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -5.21228  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735876  Sterimol/B1: 2.85972  Sterimol/B2: 4.40061  Sterimol/B3: 5.4083
  Sterimol/B4: 8.38081  Sterimol/L: 19.4568 
 
 Surface and Volume Properties
  Accessible surface: 711.448  Positive charged surface: 410.581  Negative charged surface: 300.867  Volume: 405.75
  Hydrophobic surface: 535.189  Hydrophilic surface: 176.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.