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PUBCHEM-ZINC00965678

 MMsINC code: MMs02745775
Type: Neutral
Formula: C21H17FN6OS2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1F)-c1cccnc1)C(=O)NC1CC1
InChI:   InChI=1/C21H17FN6OS2/c22-15-5-1-2-6-17(15)28-19(13-4-3-9-23-10-13)26-27-21(28)31-12-18-25-16(11-30-18)20(29)24-14-7-8-14/h1-6,9-11,14H,7-8,12H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.538 g/mol  logS: -6.36767  SlogP: 4.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106912  Sterimol/B1: 2.79519  Sterimol/B2: 4.47861  Sterimol/B3: 5.35732
  Sterimol/B4: 7.85777  Sterimol/L: 19.6999 
 
 Surface and Volume Properties
  Accessible surface: 726.54  Positive charged surface: 388.06  Negative charged surface: 338.48  Volume: 393.125
  Hydrophobic surface: 541.094  Hydrophilic surface: 185.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.