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IFLAB-ZINC02713162

 MMsINC code: MMs01999820
Type: Neutral
Formula: C27H26FN3O2S
SMILES:   S(=O)(=O)(c1cnc2c(cc(F)cc2)c1N1CCN(CC1)c1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C27H26FN3O2S/c1-19-8-11-25(20(2)16-19)30-12-14-31(15-13-30)27-23-17-21(28)9-10-24(23)29-18-26(27)34(32,33)22-6-4-3-5-7-22/h3-11,16-18H,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.588 g/mol  logS: -6.66534  SlogP: 5.15014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106398  Sterimol/B1: 4.17119  Sterimol/B2: 4.33239  Sterimol/B3: 6.1369
  Sterimol/B4: 6.89642  Sterimol/L: 16.6353 
 
 Surface and Volume Properties
  Accessible surface: 683.691  Positive charged surface: 386.926  Negative charged surface: 293.396  Volume: 438.25
  Hydrophobic surface: 598.585  Hydrophilic surface: 85.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.