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ASINEX-ZINC04820125

 MMsINC code: MMs00374693
Type: Tautomer
Formula: C18H16FNO4S
SMILES:   s1cccc1C(=O)C=1C(N(CCOC)C(=O)C=1O)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/h2-7,10,15,22H,8-9H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.393 g/mol  logS: -4.10689  SlogP: 3.2074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269482  Sterimol/B1: 2.76472  Sterimol/B2: 2.91938  Sterimol/B3: 6.1404
  Sterimol/B4: 9.27505  Sterimol/L: 13.5318 
 
 Surface and Volume Properties
  Accessible surface: 570.425  Positive charged surface: 334.875  Negative charged surface: 235.551  Volume: 319.875
  Hydrophobic surface: 464.879  Hydrophilic surface: 105.546
 
 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