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CHEMDIV-ZINC04969487

 MMsINC code: MMs00975169
Type: Neutral
Formula: C16H13FN4O3S2
SMILES:   s1cccc1C(=O)NCc1oc(SCC(=O)Nc2cc(F)ccc2)nn1
InChI:   InChI=1/C16H13FN4O3S2/c17-10-3-1-4-11(7-10)19-13(22)9-26-16-21-20-14(24-16)8-18-15(23)12-5-2-6-25-12/h1-7H,8-9H2,(H,18,23)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.435 g/mol  logS: -6.13332  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176979  Sterimol/B1: 2.62788  Sterimol/B2: 3.43833  Sterimol/B3: 3.83175
  Sterimol/B4: 6.00122  Sterimol/L: 22.0298 
 
 Surface and Volume Properties
  Accessible surface: 648.141  Positive charged surface: 302.48  Negative charged surface: 345.661  Volume: 327
  Hydrophobic surface: 438.583  Hydrophilic surface: 209.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.