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IFLAB-ZINC04106194

 MMsINC code: MMs02016331
Type: Neutral
Formula: C19H15F2N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3C)c2NC(=O)c2c(F)cccc2F)C1
InChI:   InChI=1/C19H15F2N3O2S/c1-11-5-2-3-8-16(11)24-18(12-9-27(26)10-15(12)23-24)22-19(25)17-13(20)6-4-7-14(17)21/h2-8H,9-10H2,1H3,(H,22,25)/t27-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.41 g/mol  logS: -5.08  SlogP: 4.00632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114179  Sterimol/B1: 2.56561  Sterimol/B2: 4.90742  Sterimol/B3: 5.5392
  Sterimol/B4: 8.65167  Sterimol/L: 14.2866 
 
 Surface and Volume Properties
  Accessible surface: 588  Positive charged surface: 321.085  Negative charged surface: 266.915  Volume: 331.125
  Hydrophobic surface: 501.405  Hydrophilic surface: 86.595
 
 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.