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ENAMINE-ZINC06879712

 MMsINC code: MMs01708485
Type: Ionized
Formula: C22H30N3O2S+
SMILES:   s1cccc1C[NH+]1CCN(CC1)C(=O)C(NC(=O)Cc1ccccc1)C(C)C
InChI:   InChI=1/C22H29N3O2S/c1-17(2)21(23-20(26)15-18-7-4-3-5-8-18)22(27)25-12-10-24(11-13-25)16-19-9-6-14-28-19/h3-9,14,17,21H,10-13,15-16H2,1-2H3,(H,23,26)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -3.98672  SlogP: 1.62507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906335  Sterimol/B1: 2.19533  Sterimol/B2: 3.44416  Sterimol/B3: 5.34202
  Sterimol/B4: 6.30289  Sterimol/L: 19.0878 
 
 Surface and Volume Properties
  Accessible surface: 685.107  Positive charged surface: 447.662  Negative charged surface: 237.445  Volume: 405.75
  Hydrophobic surface: 582.138  Hydrophilic surface: 102.969
 
 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:


MMs01708484
ENAMINE-ZINC06879712