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IFLAB-ZINC04554373

 MMsINC code: MMs02059114
Type: Neutral
Formula: C18H26FN3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC)c1ccc(F)cc1C
InChI:   InChI=1/C18H26FN3O4S/c1-3-20-17(23)18(24)21-10-9-15-6-4-5-11-22(15)27(25,26)16-8-7-14(19)12-13(16)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -3.38216  SlogP: 1.31972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726074  Sterimol/B1: 3.39336  Sterimol/B2: 4.89163  Sterimol/B3: 4.9679
  Sterimol/B4: 6.39054  Sterimol/L: 17.2298 
 
 Surface and Volume Properties
  Accessible surface: 620.024  Positive charged surface: 385.228  Negative charged surface: 234.797  Volume: 356.875
  Hydrophobic surface: 452.193  Hydrophilic surface: 167.831
 
 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.