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IFLAB-ZINC04496773

 MMsINC code: MMs02054676
Type: Neutral
Formula: C15H14FNO3S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)CSc1ccc(F)cc1
InChI:   InChI=1/C15H14FNO3S2/c1-2-20-15(19)12-7-8-21-14(12)17-13(18)9-22-11-5-3-10(16)4-6-11/h3-8H,2,9H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.411 g/mol  logS: -5.37164  SlogP: 3.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600137  Sterimol/B1: 2.37765  Sterimol/B2: 2.38406  Sterimol/B3: 2.55447
  Sterimol/B4: 8.11875  Sterimol/L: 17.9432 
 
 Surface and Volume Properties
  Accessible surface: 578.752  Positive charged surface: 300.362  Negative charged surface: 278.389  Volume: 293.25
  Hydrophobic surface: 457.283  Hydrophilic surface: 121.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.