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ASINEX-ZINC04820124

 MMsINC code: MMs00374691
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-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4499 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: 0.20356  Sterimol/B1: 2.79955  Sterimol/B2: 5.02373  Sterimol/B3: 5.27192
  Sterimol/B4: 5.97385  Sterimol/L: 13.6271 
 
 Surface and Volume Properties
  Accessible surface: 529.229  Positive charged surface: 326.995  Negative charged surface: 202.235  Volume: 314.25
  Hydrophobic surface: 410.619  Hydrophilic surface: 118.61
 
 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:


MMs00374687
ASINEX-ZINC04820124