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ASINEX-ZINC04983757

 MMsINC code: MMs00421981
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1cccc1C(=O)N\C(=C\c1n(ccc1)C)\C(=O)NCCCOC
InChI:   InChI=1/C17H21N3O3S/c1-20-9-3-6-13(20)12-14(16(21)18-8-5-10-23-2)19-17(22)15-7-4-11-24-15/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3,(H,18,21)(H,19,22)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.68408  SlogP: 2.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476637  Sterimol/B1: 2.56224  Sterimol/B2: 2.77378  Sterimol/B3: 4.1921
  Sterimol/B4: 12.4276  Sterimol/L: 15.7034 
 
 Surface and Volume Properties
  Accessible surface: 626.932  Positive charged surface: 400.712  Negative charged surface: 226.22  Volume: 331.125
  Hydrophobic surface: 531.832  Hydrophilic surface: 95.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.