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ASINEX-ZINC04133038

 MMsINC code: MMs00308905
Type: Neutral
Formula: C19H27N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO)NCCCOC
InChI:   InChI=1/C19H27N3O4S/c1-3-26-16-5-6-17-14(12-16)11-15(18(24)21-17)13-22(8-9-23)19(27)20-7-4-10-25-2/h5-6,11-12,23H,3-4,7-10,13H2,1-2H3,(H,20,27)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -4.10562  SlogP: 1.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050746  Sterimol/B1: 3.04807  Sterimol/B2: 4.00988  Sterimol/B3: 4.05621
  Sterimol/B4: 9.3055  Sterimol/L: 18.9979 
 
 Surface and Volume Properties
  Accessible surface: 694.615  Positive charged surface: 522.829  Negative charged surface: 171.786  Volume: 376.25
  Hydrophobic surface: 508.572  Hydrophilic surface: 186.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.