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ENAMINE-ZINC03435409

 MMsINC code: MMs01440387
Type: Neutral
Formula: C18H20FN3O2S2
SMILES:   S(Cc1cc(F)ccc1)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
InChI:   InChI=1/C18H20FN3O2S2/c1-2-3-9-22-17-8-7-15(26(20,23)24)11-16(17)21-18(22)25-12-13-5-4-6-14(19)10-13/h4-8,10-11H,2-3,9,12H2,1H3,(H2,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -6.65542  SlogP: 4.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068353  Sterimol/B1: 2.4907  Sterimol/B2: 2.87589  Sterimol/B3: 4.39835
  Sterimol/B4: 11.1167  Sterimol/L: 17.697 
 
 Surface and Volume Properties
  Accessible surface: 655.703  Positive charged surface: 371.432  Negative charged surface: 284.271  Volume: 349.125
  Hydrophobic surface: 453.26  Hydrophilic surface: 202.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01440388
ENAMINE-ZINC03435409