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ENAMINE-ZINC03179092

 MMsINC code: MMs01296937
Type: Neutral
Formula: C22H27NOS
SMILES:   S(Cc1ccc(cc1)C#N)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C22H27NOS/c1-21(2,3)18-11-17(12-19(20(18)24)22(4,5)6)25-14-16-9-7-15(13-23)8-10-16/h7-12,24H,14H2,1-6H3

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Potential Energy
Epot(MMFF94)=117.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -7.57542  SlogP: 6.41758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821867  Sterimol/B1: 2.19402  Sterimol/B2: 3.64406  Sterimol/B3: 3.66378
  Sterimol/B4: 9.48078  Sterimol/L: 17.9259 
 
 Surface and Volume Properties
  Accessible surface: 641.553  Positive charged surface: 376.649  Negative charged surface: 264.904  Volume: 366.75
  Hydrophobic surface: 416.216  Hydrophilic surface: 225.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.