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ENAMINE-ZINC02688859

 MMsINC code: MMs01285722
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1ccc(C)c1\C=C(/C(=O)NCCCN1CCOCC1)\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)/b14-11-

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Potential Energy
Epot(MMFF94)=79.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -2.78207  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416752  Sterimol/B1: 2.16685  Sterimol/B2: 4.77547  Sterimol/B3: 5.02253
  Sterimol/B4: 5.99417  Sterimol/L: 17.6426 
 
 Surface and Volume Properties
  Accessible surface: 594.159  Positive charged surface: 412.898  Negative charged surface: 181.262  Volume: 309.875
  Hydrophobic surface: 479.907  Hydrophilic surface: 114.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01285723
ENAMINE-ZINC02688859