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ASINEX-ZINC04820178

 MMsINC code: MMs00374807
Type: Neutral
Formula: C18H16FNO4S
SMILES:   s1cccc1C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccc(F)cc1
InChI:   InChI=1/C18H16FNO4S/c1-24-9-8-20-15(11-4-6-12(19)7-5-11)14(17(22)18(20)23)16(21)13-3-2-10-25-13/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)=58.0652 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: 0.238499  Sterimol/B1: 2.26471  Sterimol/B2: 2.90175  Sterimol/B3: 6.38146
  Sterimol/B4: 10.3365  Sterimol/L: 13.8522 
 
 Surface and Volume Properties
  Accessible surface: 577.187  Positive charged surface: 313.759  Negative charged surface: 263.427  Volume: 317.625
  Hydrophobic surface: 484.407  Hydrophilic surface: 92.78
 
 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


MMs00374808
ASINEX-ZINC04820178


MMs00374809
ASINEX-ZINC04820178


MMs00374810
ASINEX-ZINC04820178


MMs00374811
ASINEX-ZINC04820178