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IFLAB-ZINC04554302

 MMsINC code: MMs02059089
Type: Neutral
Formula: C19H28FN3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC(C)C)c1cc(C)c(F)cc1
InChI:   InChI=1/C19H28FN3O4S/c1-13(2)22-19(25)18(24)21-10-9-15-6-4-5-11-23(15)28(26,27)16-7-8-17(20)14(3)12-16/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -3.70937  SlogP: 1.70822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565773  Sterimol/B1: 2.77506  Sterimol/B2: 2.99373  Sterimol/B3: 4.37785
  Sterimol/B4: 10.2213  Sterimol/L: 16.9141 
 
 Surface and Volume Properties
  Accessible surface: 668.473  Positive charged surface: 420.394  Negative charged surface: 248.08  Volume: 379
  Hydrophobic surface: 494.362  Hydrophilic surface: 174.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.