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PUBCHEM-ZINC03025128

 MMsINC code: MMs02981887
Type: Neutral
Formula: C25H27FN2O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)CC)c1cc(C(=O)Nc2cc(cc(c2)C)C)c(F)cc1
InChI:   InChI=1/C25H27FN2O3S/c1-4-20(15-19-8-6-5-7-9-19)28-32(30,31)22-10-11-24(26)23(16-22)25(29)27-21-13-17(2)12-18(3)14-21/h5-14,16,20,28H,4,15H2,1-3H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.566 g/mol  logS: -6.79402  SlogP: 4.99441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132696  Sterimol/B1: 2.56132  Sterimol/B2: 3.55706  Sterimol/B3: 5.61679
  Sterimol/B4: 9.42382  Sterimol/L: 15.5581 
 
 Surface and Volume Properties
  Accessible surface: 672.754  Positive charged surface: 394.521  Negative charged surface: 278.233  Volume: 426.5
  Hydrophobic surface: 566.988  Hydrophilic surface: 105.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.