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ASINEX-ZINC00412173

 MMsINC code: MMs00129438
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nc2cc(OC)ccc2cc1C
InChI:   InChI=1/C17H20N2O3S/c1-12-9-13-3-4-14(21-2)10-15(13)18-17(12)23-11-16(20)19-5-7-22-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.87499  SlogP: 2.50272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225578  Sterimol/B1: 2.0703  Sterimol/B2: 2.89933  Sterimol/B3: 3.13439
  Sterimol/B4: 10.2441  Sterimol/L: 16.2937 
 
 Surface and Volume Properties
  Accessible surface: 581.357  Positive charged surface: 417.094  Negative charged surface: 158.671  Volume: 313.75
  Hydrophobic surface: 485.625  Hydrophilic surface: 95.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.