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ENAMINE-ZINC06553534

 MMsINC code: MMs01673162
Type: Neutral
Formula: C19H25NOS
SMILES:   s1c(C)c(cc1C(=O)NC(C)c1cc(ccc1C)C)CCC
InChI:   InChI=1/C19H25NOS/c1-6-7-16-11-18(22-15(16)5)19(21)20-14(4)17-10-12(2)8-9-13(17)3/h8-11,14H,6-7H2,1-5H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.481 g/mol  logS: -5.88493  SlogP: 5.21233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104287  Sterimol/B1: 2.54823  Sterimol/B2: 3.53797  Sterimol/B3: 5.85234
  Sterimol/B4: 6.21802  Sterimol/L: 16.4468 
 
 Surface and Volume Properties
  Accessible surface: 607.007  Positive charged surface: 368.588  Negative charged surface: 238.419  Volume: 332
  Hydrophobic surface: 529.006  Hydrophilic surface: 78.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.