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PUBCHEM-ZINC00960693

 MMsINC code: MMs02744596
Type: Neutral
Formula: C24H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccc(F)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H27FN2O2S/c1-16-7-9-17(10-8-16)23(29)27-21(22(28)26-20-5-3-2-4-6-20)15-30-24(27)18-11-13-19(25)14-12-18/h7-14,20-21,24H,2-6,15H2,1H3,(H,26,28)/t21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.556 g/mol  logS: -6.62698  SlogP: 4.93492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879111  Sterimol/B1: 2.55339  Sterimol/B2: 3.84487  Sterimol/B3: 4.84553
  Sterimol/B4: 8.43165  Sterimol/L: 17.0675 
 
 Surface and Volume Properties
  Accessible surface: 671.949  Positive charged surface: 422.629  Negative charged surface: 249.32  Volume: 400.25
  Hydrophobic surface: 592.459  Hydrophilic surface: 79.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.