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ENAMINE-ZINC03326606

 MMsINC code: MMs01373641
Type: Ionized
Formula: C25H20FN4O3S2-
SMILES:   S1CC(=O)N(Cc2ccc(S(=O)([O-])=[NH])cc2)C1c1cn(nc1-c1ccc(F)cc1
)-c1ccccc1
InChI:   InChI=1/C25H20FN4O3S2/c26-19-10-8-18(9-11-19)24-22(15-30(28-24)20-4-2-1-3-5-20)25-29(23(31)16-34-25)14-17-6-12-21(13-7-17)35(27,32)33/h1-13,15,25H,14,16H2,(H-,27,32,33)/q-1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.59 g/mol  logS: -7.30944  SlogP: 4.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269178  Sterimol/B1: 3.15148  Sterimol/B2: 3.92589  Sterimol/B3: 6.0657
  Sterimol/B4: 9.905  Sterimol/L: 16.0037 
 
 Surface and Volume Properties
  Accessible surface: 681.808  Positive charged surface: 334.216  Negative charged surface: 347.591  Volume: 444.5
  Hydrophobic surface: 510.045  Hydrophilic surface: 171.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01373640
ENAMINE-ZINC03326606