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CHEMDIV-ZINC05050543

 MMsINC code: MMs00983371
Type: Ionized
Formula: C22H29N2O2S+
SMILES:   s1c-2c(cc1C(=O)NCCC[NH+]1CC(CC(C1)C)C)COc1c-2cccc1
InChI:   InChI=1/C22H28N2O2S/c1-15-10-16(2)13-24(12-15)9-5-8-23-22(25)20-11-17-14-26-19-7-4-3-6-18(19)21(17)27-20/h3-4,6-7,11,15-16H,5,8-10,12-14H2,1-2H3,(H,23,25)/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -5.1386  SlogP: 3.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555239  Sterimol/B1: 2.23379  Sterimol/B2: 2.89591  Sterimol/B3: 5.96172
  Sterimol/B4: 6.40289  Sterimol/L: 21.1839 
 
 Surface and Volume Properties
  Accessible surface: 695.507  Positive charged surface: 479.638  Negative charged surface: 215.869  Volume: 389.25
  Hydrophobic surface: 574.646  Hydrophilic surface: 120.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00983370
CHEMDIV-ZINC05050543