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PUBCHEM-ZINC01413058

 MMsINC code: MMs02802848
Type: Neutral
Formula: C21H24N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C21H24N2OS/c1-13-5-7-14(8-6-13)19(24)23-20-17(12-22)16-10-9-15(21(2,3)4)11-18(16)25-20/h5-8,15H,9-11H2,1-4H3,(H,23,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=101.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -7.29442  SlogP: 5.33144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224111  Sterimol/B1: 3.40238  Sterimol/B2: 3.46421  Sterimol/B3: 3.92759
  Sterimol/B4: 6.0325  Sterimol/L: 19.6218 
 
 Surface and Volume Properties
  Accessible surface: 618.983  Positive charged surface: 365.059  Negative charged surface: 253.924  Volume: 353.875
  Hydrophobic surface: 469.724  Hydrophilic surface: 149.259
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.