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ENAMINE-ZINC03495698

 MMsINC code: MMs01473779
Type: Neutral
Formula: C25H26FN3O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)C(NC(=O)c2ccccc2F)C(C)C)
cc1
InChI:   InChI=1/C25H26FN3O5S/c1-16(2)23(28-24(30)21-6-4-5-7-22(21)26)25(31)27-17-10-14-20(15-11-17)35(32,33)29-18-8-12-19(34-3)13-9-18/h4-16,23,29H,1-3H3,(H,27,31)(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.563 g/mol  logS: -6.26539  SlogP: 4.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604846  Sterimol/B1: 2.48794  Sterimol/B2: 3.34813  Sterimol/B3: 5.09067
  Sterimol/B4: 9.24882  Sterimol/L: 21.753 
 
 Surface and Volume Properties
  Accessible surface: 779.245  Positive charged surface: 459.909  Negative charged surface: 319.336  Volume: 447.25
  Hydrophobic surface: 601.803  Hydrophilic surface: 177.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.