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IFLAB-ZINC04088784

 MMsINC code: MMs02015804
Type: Neutral
Formula: C17H14FN3OS2
SMILES:   s1cccc1CC(=O)Nc1n(nc2c1CSC2)-c1ccc(F)cc1
InChI:   InChI=1/C17H14FN3OS2/c18-11-3-5-12(6-4-11)21-17(14-9-23-10-15(14)20-21)19-16(22)8-13-2-1-7-24-13/h1-7H,8-10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.449 g/mol  logS: -5.22392  SlogP: 4.53367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831374  Sterimol/B1: 2.40902  Sterimol/B2: 3.7422  Sterimol/B3: 4.59448
  Sterimol/B4: 8.01072  Sterimol/L: 15.496 
 
 Surface and Volume Properties
  Accessible surface: 582.627  Positive charged surface: 292.124  Negative charged surface: 290.503  Volume: 312.25
  Hydrophobic surface: 484.7  Hydrophilic surface: 97.927
 
 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.