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CHEMDIV-ZINC05066901

 MMsINC code: MMs00986387
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1cc(F)ccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C20H18FN3O3S/c21-15-7-2-8-16(13-15)23-20(25)17-9-4-12-24(17)28(26,27)18-10-1-5-14-6-3-11-22-19(14)18/h1-3,5-8,10-11,13,17H,4,9,12H2,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -4.73077  SlogP: 3.1657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802267  Sterimol/B1: 2.52378  Sterimol/B2: 3.75321  Sterimol/B3: 4.64326
  Sterimol/B4: 8.40906  Sterimol/L: 17.4264 
 
 Surface and Volume Properties
  Accessible surface: 613.711  Positive charged surface: 344.827  Negative charged surface: 262.858  Volume: 347.5
  Hydrophobic surface: 537.955  Hydrophilic surface: 75.756
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.