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ASINEX-ZINC04132561

 MMsINC code: MMs00308547
Type: Neutral
Formula: C22H24FN3O2S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)C)Cc1ccc(F)cc1)NCCOC
InChI:   InChI=1/C22H24FN3O2S/c1-15-3-8-20-17(11-15)12-18(21(27)25-20)14-26(22(29)24-9-10-28-2)13-16-4-6-19(23)7-5-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,29)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -6.2656  SlogP: 3.75912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663396  Sterimol/B1: 3.79165  Sterimol/B2: 4.11707  Sterimol/B3: 4.44345
  Sterimol/B4: 8.12096  Sterimol/L: 17.3319 
 
 Surface and Volume Properties
  Accessible surface: 665.522  Positive charged surface: 416.962  Negative charged surface: 248.559  Volume: 391.125
  Hydrophobic surface: 550.73  Hydrophilic surface: 114.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.