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PUBCHEM-ZINC03103228

 MMsINC code: MMs02994127
Type: Neutral
Formula: C20H15F6N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F
)F)cc1
InChI:   InChI=1/C20H15F6N5O3S/c21-19(22,23)18(20(24,25)26,30-16(32)13-5-2-1-3-6-13)29-14-7-9-15(10-8-14)35(33,34)31-17-27-11-4-12-28-17/h1-12,29H,(H,30,32)(H,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.426 g/mol  logS: -6.51019  SlogP: 4.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168907  Sterimol/B1: 2.28702  Sterimol/B2: 3.87963  Sterimol/B3: 3.90238
  Sterimol/B4: 11.1  Sterimol/L: 14.4806 
 
 Surface and Volume Properties
  Accessible surface: 615.318  Positive charged surface: 275.676  Negative charged surface: 339.641  Volume: 388.375
  Hydrophobic surface: 324.851  Hydrophilic surface: 290.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.