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CHEMDIV-ZINC05007906

 MMsINC code: MMs00978438
Type: Ionized
Formula: C22H32N3O2S+
SMILES:   S(CC(=O)NCCC[NH+]1CCCCC1CC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H31N3O2S/c1-3-17-9-6-7-13-25(17)14-8-12-23-21(26)16-28-20-15-22(27)24(2)19-11-5-4-10-18(19)20/h4-5,10-11,15,17H,3,6-9,12-14,16H2,1-2H3,(H,23,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.583 g/mol  logS: -4.6976  SlogP: 2.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042977  Sterimol/B1: 2.56708  Sterimol/B2: 3.56758  Sterimol/B3: 4.37428
  Sterimol/B4: 7.73805  Sterimol/L: 20.1422 
 
 Surface and Volume Properties
  Accessible surface: 720.673  Positive charged surface: 517.206  Negative charged surface: 203.467  Volume: 410.25
  Hydrophobic surface: 570.823  Hydrophilic surface: 149.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00978437
CHEMDIV-ZINC05007906