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CHEMDIV-ZINC03023120

 MMsINC code: MMs00903469
Type: Neutral
Formula: C25H26FN3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc(C(=O)Nc2cccc(C)c2C)c(F)cc1
InChI:   InChI=1/C25H26FN3O3S/c1-18-7-6-10-24(19(18)2)27-25(30)22-17-21(11-12-23(22)26)33(31,32)29-15-13-28(14-16-29)20-8-4-3-5-9-20/h3-12,17H,13-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.565 g/mol  logS: -6.06839  SlogP: 4.20574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539774  Sterimol/B1: 2.49674  Sterimol/B2: 3.39172  Sterimol/B3: 5.16598
  Sterimol/B4: 10.2152  Sterimol/L: 19.6554 
 
 Surface and Volume Properties
  Accessible surface: 736.15  Positive charged surface: 424.003  Negative charged surface: 312.147  Volume: 426.25
  Hydrophobic surface: 642.523  Hydrophilic surface: 93.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.