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PUBCHEM-ZINC01129229

 MMsINC code: MMs02776006
Type: Neutral
Formula: C20H22FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(F)ccc1)C
InChI:   InChI=1/C20H22FN3O4S/c1-29(27,28)24(16-8-6-7-15(21)13-16)14-19(25)22-18-10-3-2-9-17(18)20(26)23-11-4-5-12-23/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -4.18237  SlogP: 2.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996919  Sterimol/B1: 2.06203  Sterimol/B2: 3.17256  Sterimol/B3: 6.51812
  Sterimol/B4: 8.93733  Sterimol/L: 16.482 
 
 Surface and Volume Properties
  Accessible surface: 659.16  Positive charged surface: 395.767  Negative charged surface: 263.393  Volume: 372.5
  Hydrophobic surface: 553.992  Hydrophilic surface: 105.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.