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ENAMINE-ZINC05071545

 MMsINC code: MMs01582799
Type: Ionized
Formula: C18H20FN3O3S2
SMILES:   S(CCCOc1ccc(F)cc1)c1[nH+]c2cc(S(=O)([O-])=[NH])ccc2n1CC
InChI:   InChI=1/C18H19FN3O3S2/c1-2-22-17-9-8-15(27(20,23)24)12-16(17)21-18(22)26-11-3-10-25-14-6-4-13(19)5-7-14/h4-9,12H,2-3,10-11H2,1H3,(H-,20,23,24)/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -6.21702  SlogP: 3.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574798  Sterimol/B1: 2.2164  Sterimol/B2: 2.49025  Sterimol/B3: 5.5795
  Sterimol/B4: 8.5794  Sterimol/L: 20.2208 
 
 Surface and Volume Properties
  Accessible surface: 667.572  Positive charged surface: 363.571  Negative charged surface: 304.001  Volume: 361.75
  Hydrophobic surface: 461.063  Hydrophilic surface: 206.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs01582797
ENAMINE-ZINC05071545