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ENAMINE-ZINC06974794

 MMsINC code: MMs01717282
Type: Neutral
Formula: C22H30N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C22H29N3O3S/c1-17-9-10-18(2)21(15-17)29(27,28)25-13-11-24(12-14-25)16-22(26)23-19(3)20-7-5-4-6-8-20/h4-10,15,19H,11-14,16H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -4.22285  SlogP: 1.16554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866879  Sterimol/B1: 2.1589  Sterimol/B2: 3.55763  Sterimol/B3: 5.50745
  Sterimol/B4: 7.63864  Sterimol/L: 19.5738 
 
 Surface and Volume Properties
  Accessible surface: 716.768  Positive charged surface: 455.13  Negative charged surface: 261.638  Volume: 413.125
  Hydrophobic surface: 588.022  Hydrophilic surface: 128.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01717283
ENAMINE-ZINC06974794