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PUBCHEM-ZINC00960777

 MMsINC code: MMs02744617
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1c1ccc(F)cc1)C(=O)NCCC(C)C
InChI:   InChI=1/C23H27FN2O2S/c1-15(2)12-13-25-21(27)20-14-29-23(17-8-10-18(24)11-9-17)26(20)22(28)19-7-5-4-6-16(19)3/h4-11,15,20,23H,12-14H2,1-3H3,(H,25,27)/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -6.71526  SlogP: 4.64832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163799  Sterimol/B1: 2.37611  Sterimol/B2: 2.51682  Sterimol/B3: 7.62717
  Sterimol/B4: 7.68335  Sterimol/L: 17.2328 
 
 Surface and Volume Properties
  Accessible surface: 660.353  Positive charged surface: 412.118  Negative charged surface: 248.235  Volume: 399.875
  Hydrophobic surface: 540.241  Hydrophilic surface: 120.112
 
 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.