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ENAMINE-ZINC06879714

 MMsINC code: MMs01708487
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8922 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: 0.0859672  Sterimol/B1: 2.48988  Sterimol/B2: 4.13402  Sterimol/B3: 5.1836
  Sterimol/B4: 6.01925  Sterimol/L: 18.805 
 
 Surface and Volume Properties
  Accessible surface: 675.909  Positive charged surface: 437.728  Negative charged surface: 238.181  Volume: 407.25
  Hydrophobic surface: 570.712  Hydrophilic surface: 105.197
 
 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:


MMs01708486
ENAMINE-ZINC06879714