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PUBCHEM-ZINC01121623

 MMsINC code: MMs02774441
Type: Neutral
Formula: C21H18F3N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)Nc2cc(ccc2)C(F)(F)F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H18F3N3O3S/c1-14-5-11-19(12-6-14)31(29,30)27-17-9-7-16(8-10-17)25-20(28)26-18-4-2-3-15(13-18)21(22,23)24/h2-13,27H,1H3,(H2,25,26,28)

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Potential Energy
Epot(MMFF94)=83.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.453 g/mol  logS: -6.44436  SlogP: 5.77012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577991  Sterimol/B1: 1.99808  Sterimol/B2: 3.39383  Sterimol/B3: 4.41432
  Sterimol/B4: 8.35623  Sterimol/L: 18.6116 
 
 Surface and Volume Properties
  Accessible surface: 682.098  Positive charged surface: 326.744  Negative charged surface: 355.354  Volume: 375.25
  Hydrophobic surface: 439.788  Hydrophilic surface: 242.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.