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ASINEX-ZINC04736302

 MMsINC code: MMs00368020
Type: Neutral
Formula: C18H20FN5OS2
SMILES:   s1c(C)c(nc1NC(=O)C(Sc1nnc(n1CC)-c1cc(F)ccc1)C)C
InChI:   InChI=1/C18H20FN5OS2/c1-5-24-15(13-7-6-8-14(19)9-13)22-23-18(24)27-12(4)16(25)21-17-20-10(2)11(3)26-17/h6-9,12H,5H2,1-4H3,(H,20,21,25)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.23017  SlogP: 4.56314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206911  Sterimol/B1: 2.5101  Sterimol/B2: 2.77978  Sterimol/B3: 4.36919
  Sterimol/B4: 6.79683  Sterimol/L: 21.0032 
 
 Surface and Volume Properties
  Accessible surface: 665.242  Positive charged surface: 371.883  Negative charged surface: 293.359  Volume: 362
  Hydrophobic surface: 507.549  Hydrophilic surface: 157.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.