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CHEMDIV-ZINC06208397

 MMsINC code: MMs00998170
Type: Neutral
Formula: C18H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccc(F)cc1
InChI:   InChI=1/C18H20FN3O3S/c19-16-5-7-17(8-6-16)26(24,25)22-10-2-4-15(13-22)18(23)21-12-14-3-1-9-20-11-14/h1,3,5-9,11,15H,2,4,10,12-13H2,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -2.58461  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120968  Sterimol/B1: 2.9708  Sterimol/B2: 5.18379  Sterimol/B3: 5.31775
  Sterimol/B4: 5.64167  Sterimol/L: 15.5392 
 
 Surface and Volume Properties
  Accessible surface: 605.239  Positive charged surface: 374.62  Negative charged surface: 230.62  Volume: 336.125
  Hydrophobic surface: 490.245  Hydrophilic surface: 114.994
 
 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.