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COMGENEX-ZINC06734851

 MMsINC code: MMs01197383
Type: Neutral
Formula: C19H18FN3OS2
SMILES:   s1c(nnc1SCc1ccc(F)cc1)NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C19H18FN3OS2/c1-2-16(14-6-4-3-5-7-14)17(24)21-18-22-23-19(26-18)25-12-13-8-10-15(20)11-9-13/h3-11,16H,2,12H2,1H3,(H,21,22,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.503 g/mol  logS: -7.75756  SlogP: 5.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404192  Sterimol/B1: 2.4559  Sterimol/B2: 3.26727  Sterimol/B3: 4.03482
  Sterimol/B4: 7.42913  Sterimol/L: 20.0875 
 
 Surface and Volume Properties
  Accessible surface: 650.732  Positive charged surface: 331.36  Negative charged surface: 319.372  Volume: 352.375
  Hydrophobic surface: 511.324  Hydrophilic surface: 139.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.