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PUBCHEM-ZINC05065521

 MMsINC code: MMs03196401
Type: Ionized
Formula: C22H32N3O3S+
SMILES:   S(=O)(=O)(N(CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C)C)c1cc2c(cc1)cc
cc2
InChI:   InChI=1/C22H31N3O3S/c1-21(2)13-18(14-22(3,4)24-21)23-20(26)15-25(5)29(27,28)19-11-10-16-8-6-7-9-17(16)12-19/h6-12,18,24H,13-15H2,1-5H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -4.95266  SlogP: 1.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239459  Sterimol/B1: 4.26054  Sterimol/B2: 4.90256  Sterimol/B3: 5.0646
  Sterimol/B4: 7.06998  Sterimol/L: 13.877 
 
 Surface and Volume Properties
  Accessible surface: 618.057  Positive charged surface: 408.184  Negative charged surface: 203.846  Volume: 412.125
  Hydrophobic surface: 455.427  Hydrophilic surface: 162.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03196400
PUBCHEM-ZINC05065521