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MAYBRIDGE-ZINC01027185

 MMsINC code: MMs02148742
Type: Neutral
Formula: C18H17F2N5S2
SMILES:   s1c2c(ncnc2N2CCN(CC2)C(=S)Nc2ccc(F)cc2F)c(c1)C
InChI:   InChI=1/C18H17F2N5S2/c1-11-9-27-16-15(11)21-10-22-17(16)24-4-6-25(7-5-24)18(26)23-14-3-2-12(19)8-13(14)20/h2-3,8-10H,4-7H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.497 g/mol  logS: -6.08015  SlogP: 3.79692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062997  Sterimol/B1: 3.26875  Sterimol/B2: 3.99095  Sterimol/B3: 4.17017
  Sterimol/B4: 7.51196  Sterimol/L: 16.4366 
 
 Surface and Volume Properties
  Accessible surface: 610.575  Positive charged surface: 346.328  Negative charged surface: 264.248  Volume: 346
  Hydrophobic surface: 459.251  Hydrophilic surface: 151.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.