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CHEMDIV-ZINC05034029

 MMsINC code: MMs00981085
Type: Neutral
Formula: C19H16FN3OS2
SMILES:   s1c2n(nc(c2cc1C(=O)NCCc1ccsc1)-c1ccccc1F)C
InChI:   InChI=1/C19H16FN3OS2/c1-23-19-14(17(22-23)13-4-2-3-5-15(13)20)10-16(26-19)18(24)21-8-6-12-7-9-25-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.487 g/mol  logS: -6.45219  SlogP: 4.83407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205923  Sterimol/B1: 1.969  Sterimol/B2: 3.31756  Sterimol/B3: 3.92062
  Sterimol/B4: 9.62066  Sterimol/L: 19.8656 
 
 Surface and Volume Properties
  Accessible surface: 638.134  Positive charged surface: 327.221  Negative charged surface: 305.328  Volume: 341.875
  Hydrophobic surface: 575.461  Hydrophilic surface: 62.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.