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PUBCHEM-ZINC05884754

MMsINC code: MMs03428261

Type: Neutral
Formula: C17H22N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(C)=C(N=1)CCc1ccccc1
InChI:   InChI=1/C17H22N2OS/c1-4-12(2)21-17-18-15(13(3)16(20)19-17)11-10-14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3,(H,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -4.59767  SlogP: 3.91067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732917  Sterimol/B1: 2.13915  Sterimol/B2: 3.69358  Sterimol/B3: 5.19943
  Sterimol/B4: 8.33167  Sterimol/L: 15.1936 
 
 Surface and Volume Properties
  Accessible surface: 562.585  Positive charged surface: 339.742  Negative charged surface: 222.842  Volume: 306.375
  Hydrophobic surface: 420.364  Hydrophilic surface: 142.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.