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CHEMDIV-ZINC04056982

 MMsINC code: MMs00924339
Type: Neutral
Formula: C18H20FN3O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NCc1cccnc1)c1ccc(F)cc1
InChI:   InChI=1/C18H20FN3O3S/c19-15-6-8-16(9-7-15)26(24,25)22-11-2-1-5-17(22)18(23)21-13-14-4-3-10-20-12-14/h3-4,6-10,12,17H,1-2,5,11,13H2,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -3.0299  SlogP: 2.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115894  Sterimol/B1: 2.89565  Sterimol/B2: 5.21086  Sterimol/B3: 5.39145
  Sterimol/B4: 5.6891  Sterimol/L: 16.2224 
 
 Surface and Volume Properties
  Accessible surface: 581.548  Positive charged surface: 373.49  Negative charged surface: 208.058  Volume: 331.875
  Hydrophobic surface: 496.863  Hydrophilic surface: 84.685
 
 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.