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MAYBRIDGE-ZINC01032769

 MMsINC code: MMs02149957
Type: Neutral
Formula: C17H16F3N3OS2
SMILES:   S1CCN=C1SCC(=O)N1CCc2c([nH]c3c2cccc3)C1C(F)(F)F
InChI:   InChI=1/C17H16F3N3OS2/c18-17(19,20)15-14-11(10-3-1-2-4-12(10)22-14)5-7-23(15)13(24)9-26-16-21-6-8-25-16/h1-4,15,22H,5-9H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.461 g/mol  logS: -5.80534  SlogP: 4.50737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472701  Sterimol/B1: 2.48793  Sterimol/B2: 3.62716  Sterimol/B3: 3.78189
  Sterimol/B4: 7.97133  Sterimol/L: 18.2798 
 
 Surface and Volume Properties
  Accessible surface: 598.645  Positive charged surface: 313.268  Negative charged surface: 279.534  Volume: 328.75
  Hydrophobic surface: 371.212  Hydrophilic surface: 227.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.