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IBS-ZINC00527117

 MMsINC code: MMs01746738
Type: Neutral
Formula: C16H13FN4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(OC)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C16H13FN4OS/c1-22-14-8-2-11(3-9-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.53527  SlogP: 3.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837955  Sterimol/B1: 2.27824  Sterimol/B2: 4.90968  Sterimol/B3: 5.0042
  Sterimol/B4: 7.75647  Sterimol/L: 15.2685 
 
 Surface and Volume Properties
  Accessible surface: 558.963  Positive charged surface: 293.061  Negative charged surface: 265.902  Volume: 294
  Hydrophobic surface: 436.364  Hydrophilic surface: 122.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.