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CHEMDIV-ZINC06893701

 MMsINC code: MMs01055305
Type: Neutral
Formula: C17H20FN3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)Nc1ccc(F)cc1C
InChI:   InChI=1/C17H20FN3O3S/c1-12-9-13(18)5-6-15(12)20-17(22)16-10-14(11-19-16)25(23,24)21-7-3-2-4-8-21/h5-6,9-11,19H,2-4,7-8H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -3.07417  SlogP: 2.88912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562547  Sterimol/B1: 2.15306  Sterimol/B2: 2.88035  Sterimol/B3: 5.33722
  Sterimol/B4: 6.52572  Sterimol/L: 18.3105 
 
 Surface and Volume Properties
  Accessible surface: 597.383  Positive charged surface: 350.015  Negative charged surface: 247.368  Volume: 323
  Hydrophobic surface: 463.802  Hydrophilic surface: 133.581
 
 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.