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PUBCHEM-ZINC01364912

 MMsINC code: MMs02799778
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   s1cc(cc1)CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)C1CC1
InChI:   InChI=1/C23H27FN2O2S/c24-18-8-6-17(7-9-18)22(23(28)25-19-4-2-1-3-5-19)26(20-10-11-20)21(27)14-16-12-13-29-15-16/h6-9,12-13,15,19-20,22H,1-5,10-11,14H2,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -5.39921  SlogP: 4.70637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101067  Sterimol/B1: 2.51786  Sterimol/B2: 4.51068  Sterimol/B3: 5.16248
  Sterimol/B4: 10.8848  Sterimol/L: 14.536 
 
 Surface and Volume Properties
  Accessible surface: 672.982  Positive charged surface: 410.652  Negative charged surface: 262.331  Volume: 394.25
  Hydrophobic surface: 620.341  Hydrophilic surface: 52.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.