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IFLAB-ZINC04223602

 MMsINC code: MMs02028209
Type: Ionized
Formula: C22H24N3O2S+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(=O)N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H23N3O2S/c1-13(2)25-11-10-17-18(12-25)28-22(19(17)20(23)26)24-21(27)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13H,10-12H2,1-2H3,(H2,23,26)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -6.28815  SlogP: 2.86827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420039  Sterimol/B1: 2.86273  Sterimol/B2: 2.86953  Sterimol/B3: 4.03176
  Sterimol/B4: 8.48991  Sterimol/L: 18.6369 
 
 Surface and Volume Properties
  Accessible surface: 659.889  Positive charged surface: 405.54  Negative charged surface: 243.935  Volume: 378.625
  Hydrophobic surface: 491.266  Hydrophilic surface: 168.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02028208
IFLAB-ZINC04223602