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IFLAB-ZINC04105678

 MMsINC code: MMs02016150
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)Cc2ccc(F)cc2)C1
InChI:   InChI=1/C20H18FN3O2S/c1-13-4-2-3-5-18(13)24-20(16-11-27(26)12-17(16)23-24)22-19(25)10-14-6-8-15(21)9-7-14/h2-9H,10-12H2,1H3,(H,22,25)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=137.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -4.84649  SlogP: 3.79609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734229  Sterimol/B1: 2.83875  Sterimol/B2: 4.54818  Sterimol/B3: 5.94695
  Sterimol/B4: 6.51309  Sterimol/L: 16.4149 
 
 Surface and Volume Properties
  Accessible surface: 617.42  Positive charged surface: 367.984  Negative charged surface: 249.436  Volume: 344
  Hydrophobic surface: 533.8  Hydrophilic surface: 83.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.