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ASINEX-ZINC04820124

 MMsINC code: MMs00374687
Type: Neutral
Formula: C18H16FNO4S
SMILES:   s1cccc1C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccccc1F
InChI:   InChI=1/C18H16FNO4S/c1-24-9-8-20-15(11-5-2-3-6-12(11)19)14(17(22)18(20)23)16(21)13-7-4-10-25-13/h2-7,10,14-15H,8-9H2,1H3/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.393 g/mol  logS: -4.00523  SlogP: 2.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245427  Sterimol/B1: 2.31277  Sterimol/B2: 2.50505  Sterimol/B3: 6.74761
  Sterimol/B4: 9.75678  Sterimol/L: 13.7125 
 
 Surface and Volume Properties
  Accessible surface: 566.203  Positive charged surface: 307.655  Negative charged surface: 258.548  Volume: 318.625
  Hydrophobic surface: 473.244  Hydrophilic surface: 92.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00374688
ASINEX-ZINC04820124


MMs00374689
ASINEX-ZINC04820124


MMs00374690
ASINEX-ZINC04820124


MMs00374691
ASINEX-ZINC04820124