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IFLAB-ZINC04315927

 MMsINC code: MMs02039822
Type: Neutral
Formula: C19H16F2N4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1cc(F)ccc1F)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C19H16F2N4O2S/c20-13-6-7-14(21)15(10-13)24-18(27)17(26)22-8-9-28-19-23-11-16(25-19)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,22,26)(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.425 g/mol  logS: -6.76638  SlogP: 3.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079874  Sterimol/B1: 2.49783  Sterimol/B2: 2.64063  Sterimol/B3: 2.87722
  Sterimol/B4: 8.78749  Sterimol/L: 20.5235 
 
 Surface and Volume Properties
  Accessible surface: 674.123  Positive charged surface: 354.642  Negative charged surface: 319.481  Volume: 348.25
  Hydrophobic surface: 477.327  Hydrophilic surface: 196.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.