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CHEMDIV-ZINC06942151

 MMsINC code: MMs01066499
Type: Neutral
Formula: C18H16FN3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(F)ccc1CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C18H16FN3O4S/c19-13-6-5-12(15(10-13)27(25,26)21-8-1-2-9-21)11-22-17(23)14-4-3-7-20-16(14)18(22)24/h3-7,10H,1-2,8-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.407 g/mol  logS: -3.35833  SlogP: 2.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126937  Sterimol/B1: 2.94031  Sterimol/B2: 4.00123  Sterimol/B3: 4.96311
  Sterimol/B4: 7.5687  Sterimol/L: 14.9797 
 
 Surface and Volume Properties
  Accessible surface: 569.019  Positive charged surface: 315.669  Negative charged surface: 253.35  Volume: 325.875
  Hydrophobic surface: 421.958  Hydrophilic surface: 147.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.