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IFLAB-ZINC05268372

 MMsINC code: MMs02089059
Type: Neutral
Formula: C18H14FNO3S
SMILES:   s1c2c(cccc2)c(NC(=O)Cc2ccc(F)cc2)c1C(OC)=O
InChI:   InChI=1/C18H14FNO3S/c1-23-18(22)17-16(13-4-2-3-5-14(13)24-17)20-15(21)10-11-6-8-12(19)9-7-11/h2-9H,10H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.378 g/mol  logS: -5.7464  SlogP: 4.00817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083279  Sterimol/B1: 1.969  Sterimol/B2: 3.0381  Sterimol/B3: 3.99572
  Sterimol/B4: 10.811  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 572.396  Positive charged surface: 323.742  Negative charged surface: 244.815  Volume: 305.875
  Hydrophobic surface: 511.481  Hydrophilic surface: 60.915
 
 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.