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IBS-ZINC01152314

 MMsINC code: MMs01761698
Type: Tautomer
Formula: C24H28FN3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc
ccc1F
InChI:   InChI=1/C24H28FN3O5S/c1-26(2)14-7-15-28-21(18-8-5-6-9-19(18)25)20(23(30)24(28)31)22(29)16-10-12-17(13-11-16)34(32,33)27(3)4/h5-6,8-13,20-21H,7,14-15H2,1-4H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.568 g/mol  logS: -4.06914  SlogP: 2.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089405  Sterimol/B1: 3.62385  Sterimol/B2: 3.98575  Sterimol/B3: 6.53303
  Sterimol/B4: 7.36646  Sterimol/L: 20.3461 
 
 Surface and Volume Properties
  Accessible surface: 739.474  Positive charged surface: 507.701  Negative charged surface: 231.773  Volume: 443.375
  Hydrophobic surface: 581.961  Hydrophilic surface: 157.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01761697
IBS-ZINC01152314