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IFLAB-ZINC04106014

 MMsINC code: MMs02016256
Type: Neutral
Formula: C18H14FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)c2ccccc2)C1
InChI:   InChI=1/C18H14FN3O2S/c19-13-6-8-14(9-7-13)22-17(15-10-25(24)11-16(15)21-22)20-18(23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)/t25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.393 g/mol  logS: -4.62455  SlogP: 3.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564798  Sterimol/B1: 2.9594  Sterimol/B2: 3.15525  Sterimol/B3: 6.63796
  Sterimol/B4: 7.87568  Sterimol/L: 13.6067 
 
 Surface and Volume Properties
  Accessible surface: 570.06  Positive charged surface: 304.143  Negative charged surface: 265.917  Volume: 307
  Hydrophobic surface: 483.537  Hydrophilic surface: 86.523
 
 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.