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ASINEX-ZINC04820125

 MMsINC code: MMs00374695
Type: Tautomer
Formula: C18H16FNO4S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCOC)C(=O)C/1=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/h2-7,10,15,21H,8-9H2,1H3/b16-14-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.393 g/mol  logS: -4.10689  SlogP: 3.0508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199518  Sterimol/B1: 3.7378  Sterimol/B2: 4.6024  Sterimol/B3: 5.1478
  Sterimol/B4: 6.14132  Sterimol/L: 14.2714 
 
 Surface and Volume Properties
  Accessible surface: 545.381  Positive charged surface: 331.693  Negative charged surface: 213.688  Volume: 315.125
  Hydrophobic surface: 429.294  Hydrophilic surface: 116.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00374692
ASINEX-ZINC04820125