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ENAMINE-ZINC06602803

 MMsINC code: MMs01684020
Type: Ionized
Formula: C18H18F2N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)ccc1
InChI:   InChI=1/C18H19F2N3O4S/c1-10(2)16(23-17(24)15-13(19)7-4-8-14(15)20)18(25)22-11-5-3-6-12(9-11)28(21,26)27/h3-10,16H,1-2H3,(H4,21,22,23,24,25,26,27)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.421 g/mol  logS: -5.09915  SlogP: 2.3295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100242  Sterimol/B1: 2.43664  Sterimol/B2: 4.12028  Sterimol/B3: 4.4454
  Sterimol/B4: 7.90485  Sterimol/L: 18.575 
 
 Surface and Volume Properties
  Accessible surface: 633.87  Positive charged surface: 309.238  Negative charged surface: 324.632  Volume: 349.25
  Hydrophobic surface: 443.68  Hydrophilic surface: 190.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01684019
ENAMINE-ZINC06602803