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ENAMINE-ZINC02688859

 MMsINC code: MMs01285723
Type: Ionized
Formula: C16H22N3O2S+
SMILES:   s1ccc(C)c1\C=C(/C(=O)NCCC[NH+]1CCOCC1)\C#N
InChI:   InChI=1/C16H21N3O2S/c1-13-3-10-22-15(13)11-14(12-17)16(20)18-4-2-5-19-6-8-21-9-7-19/h3,10-11H,2,4-9H2,1H3,(H,18,20)/p+1/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.437 g/mol  logS: -2.75768  SlogP: 0.384904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949712  Sterimol/B1: 1.969  Sterimol/B2: 3.66846  Sterimol/B3: 6.17722
  Sterimol/B4: 7.1054  Sterimol/L: 15.301 
 
 Surface and Volume Properties
  Accessible surface: 589.893  Positive charged surface: 397.296  Negative charged surface: 192.598  Volume: 314.375
  Hydrophobic surface: 446.596  Hydrophilic surface: 143.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01285722
ENAMINE-ZINC02688859