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PUBCHEM-ZINC00960759

 MMsINC code: MMs02744609
Type: Neutral
Formula: C24H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1c1ccc(F)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H27FN2O2S/c1-16-7-5-6-10-20(16)23(29)27-21(22(28)26-19-8-3-2-4-9-19)15-30-24(27)17-11-13-18(25)14-12-17/h5-7,10-14,19,21,24H,2-4,8-9,15H2,1H3,(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)=109.547 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: 0.195031  Sterimol/B1: 2.39273  Sterimol/B2: 2.56589  Sterimol/B3: 7.65124
  Sterimol/B4: 7.73898  Sterimol/L: 16.3961 
 
 Surface and Volume Properties
  Accessible surface: 651.567  Positive charged surface: 416.11  Negative charged surface: 235.457  Volume: 400.5
  Hydrophobic surface: 577.365  Hydrophilic surface: 74.202
 
 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.