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PUBCHEM-ZINC01047510

 MMsINC code: MMs02760698
Type: Tautomer
Formula: C19H18F3N3O2S
SMILES:   S(=O)(=O)(C1C(C)=C(N(Cc2ccc(cc2)C(F)(F)F)C1=N)C)c1ncccc1
InChI:   InChI=1/C19H18F3N3O2S/c1-12-13(2)25(11-14-6-8-15(9-7-14)19(20,21)22)18(23)17(12)28(26,27)16-5-3-4-10-24-16/h3-10,17,23H,11H2,1-2H3/b23-18+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.432 g/mol  logS: -4.415  SlogP: 4.60757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146664  Sterimol/B1: 2.34877  Sterimol/B2: 2.82754  Sterimol/B3: 5.4105
  Sterimol/B4: 9.23397  Sterimol/L: 15.0246 
 
 Surface and Volume Properties
  Accessible surface: 584.962  Positive charged surface: 288.595  Negative charged surface: 296.368  Volume: 346.5
  Hydrophobic surface: 386.115  Hydrophilic surface: 198.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02760695
PUBCHEM-ZINC01047510