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PUBCHEM-ZINC02857422

 MMsINC code: MMs02941905
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1ccc(NC(=O)Nc2cc(F)ccc2)cc1
InChI:   InChI=1/C20H18FN3O3S/c1-14-5-2-3-8-19(14)24-28(26,27)18-11-9-16(10-12-18)22-20(25)23-17-7-4-6-15(21)13-17/h2-13,24H,1H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -5.36934  SlogP: 4.57892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107395  Sterimol/B1: 2.25608  Sterimol/B2: 4.22947  Sterimol/B3: 5.77772
  Sterimol/B4: 6.97606  Sterimol/L: 16.8645 
 
 Surface and Volume Properties
  Accessible surface: 634.479  Positive charged surface: 335.28  Negative charged surface: 299.198  Volume: 352.875
  Hydrophobic surface: 499.247  Hydrophilic surface: 135.232
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.