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PUBCHEM-ZINC00743561

 MMsINC code: MMs02735828
Type: Neutral
Formula: C24H31FN4O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CC(N(CC1)C(=O)NC(C)C)C)c1ccc(F
)cc1
InChI:   InChI=1/C24H31FN4O4S/c1-17(2)26-24(31)29-14-13-28(16-18(29)3)23(30)22(15-19-7-5-4-6-8-19)27-34(32,33)21-11-9-20(25)10-12-21/h4-12,17-18,22,27H,13-16H2,1-3H3,(H,26,31)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.6 g/mol  logS: -4.45206  SlogP: 2.36597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149832  Sterimol/B1: 2.55377  Sterimol/B2: 3.1064  Sterimol/B3: 5.98447
  Sterimol/B4: 8.01484  Sterimol/L: 16.939 
 
 Surface and Volume Properties
  Accessible surface: 711.986  Positive charged surface: 434.224  Negative charged surface: 277.762  Volume: 451.375
  Hydrophobic surface: 536.181  Hydrophilic surface: 175.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.