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PUBCHEM-ZINC01147288

 MMsINC code: MMs02779152
Type: Neutral
Formula: C23H22FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1F)C
InChI:   InChI=1/C23H22FN3O4S/c1-32(30,31)27(21-14-8-6-12-19(21)24)16-22(28)26-20-13-7-5-11-18(20)23(29)25-15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.51 g/mol  logS: -5.50388  SlogP: 3.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107497  Sterimol/B1: 2.15252  Sterimol/B2: 5.60492  Sterimol/B3: 5.78411
  Sterimol/B4: 7.83055  Sterimol/L: 18.9389 
 
 Surface and Volume Properties
  Accessible surface: 729.925  Positive charged surface: 399.983  Negative charged surface: 329.941  Volume: 408.25
  Hydrophobic surface: 613.846  Hydrophilic surface: 116.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.