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IBS-ZINC01152314

 MMsINC code: MMs01761699
Type: Tautomer
Formula: C24H28FN3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O
)c1ccccc1F
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/h5-6,8-13,21,29H,7,14-15H2,1-4H3/b22-20-/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.568 g/mol  logS: -4.1708  SlogP: 2.5449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14015  Sterimol/B1: 3.3776  Sterimol/B2: 4.1204  Sterimol/B3: 6.65535
  Sterimol/B4: 8.18143  Sterimol/L: 18.2747 
 
 Surface and Volume Properties
  Accessible surface: 732.61  Positive charged surface: 517.364  Negative charged surface: 215.246  Volume: 445
  Hydrophobic surface: 560.547  Hydrophilic surface: 172.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01761697
IBS-ZINC01152314