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ASINEX-ZINC00410941

 MMsINC code: MMs00128684
Type: Neutral
Formula: C19H24N2O2S
SMILES:   S(CC(=O)N1CCCCC1)c1nc2c(cc1CC)cc(OC)cc2
InChI:   InChI=1/C19H24N2O2S/c1-3-14-11-15-12-16(23-2)7-8-17(15)20-19(14)24-13-18(22)21-9-5-4-6-10-21/h7-8,11-12H,3-6,9-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.85288  SlogP: 3.91037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286533  Sterimol/B1: 2.35371  Sterimol/B2: 2.55507  Sterimol/B3: 3.74779
  Sterimol/B4: 10.042  Sterimol/L: 17.389 
 
 Surface and Volume Properties
  Accessible surface: 617.591  Positive charged surface: 444.3  Negative charged surface: 168.207  Volume: 338.375
  Hydrophobic surface: 517.527  Hydrophilic surface: 100.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.