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ENAMINE-ZINC05263710

 MMsINC code: MMs01604862
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C20H27N3OS/c1-14-8-7-11-17(15(14)2)22-19(24)13-25-20-21-12-18(23(20)3)16-9-5-4-6-10-16/h4-6,9-10,12,14-15,17H,7-8,11,13H2,1-3H3,(H,22,24)/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -6.26213  SlogP: 4.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252529  Sterimol/B1: 2.47339  Sterimol/B2: 3.04658  Sterimol/B3: 4.87578
  Sterimol/B4: 5.19024  Sterimol/L: 21.3175 
 
 Surface and Volume Properties
  Accessible surface: 644.912  Positive charged surface: 443.186  Negative charged surface: 201.726  Volume: 360.25
  Hydrophobic surface: 519.393  Hydrophilic surface: 125.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.