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ENAMINE-ZINC03441196

 MMsINC code: MMs01444182
Type: Ionized
Formula: C18H21FN3O5S3-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(F)
cc1
InChI:   InChI=1/C18H22FN3O5S3/c1-28-11-10-17(22-30(26,27)16-8-4-14(19)5-9-16)18(23)21-12-13-2-6-15(7-3-13)29(20,24)25/h2-9,17,22H,10-12H2,1H3,(H3,20,21,23,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.578 g/mol  logS: -4.90296  SlogP: 1.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118469  Sterimol/B1: 2.50252  Sterimol/B2: 3.26795  Sterimol/B3: 5.02971
  Sterimol/B4: 10.9452  Sterimol/L: 17.0145 
 
 Surface and Volume Properties
  Accessible surface: 686.647  Positive charged surface: 310.12  Negative charged surface: 376.527  Volume: 395.75
  Hydrophobic surface: 433.026  Hydrophilic surface: 253.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01444181
ENAMINE-ZINC03441196