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IFLAB-ZINC02724804

 MMsINC code: MMs02002958
Type: Neutral
Formula: C26H24FN3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(F)cc2)C1c1c
cccc1
InChI:   InChI=1/C26H24FN3O4S/c27-20-10-13-23-22(16-20)25(18-6-2-1-3-7-18)30(17-24(31)28-23)26(32)19-8-11-21(12-9-19)35(33,34)29-14-4-5-15-29/h1-3,6-13,16,25H,4-5,14-15,17H2,(H,28,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.559 g/mol  logS: -6.07267  SlogP: 3.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144929  Sterimol/B1: 2.54998  Sterimol/B2: 2.66795  Sterimol/B3: 7.06133
  Sterimol/B4: 8.80284  Sterimol/L: 17.2185 
 
 Surface and Volume Properties
  Accessible surface: 708.69  Positive charged surface: 389.043  Negative charged surface: 319.647  Volume: 433.5
  Hydrophobic surface: 550.852  Hydrophilic surface: 157.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.