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MAYBRIDGE-ZINC04344612

 MMsINC code: MMs02169903
Type: Neutral
Formula: C20H17FN6OS
SMILES:   S=C(Nc1[nH]nc(C2CC2)c1N=Nc1ccc(F)cc1)NC(=O)c1ccccc1
InChI:   InChI=1/C20H17FN6OS/c21-14-8-10-15(11-9-14)24-26-17-16(12-6-7-12)25-27-18(17)22-20(29)23-19(28)13-4-2-1-3-5-13/h1-5,8-12H,6-7H2,(H3,22,23,25,27,28,29)/b26-24+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -6.36833  SlogP: 4.9684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00887511  Sterimol/B1: 2.61707  Sterimol/B2: 3.17777  Sterimol/B3: 6.10821
  Sterimol/B4: 7.58289  Sterimol/L: 17.7698 
 
 Surface and Volume Properties
  Accessible surface: 676.491  Positive charged surface: 331.898  Negative charged surface: 344.593  Volume: 362
  Hydrophobic surface: 506.474  Hydrophilic surface: 170.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.