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ASINEX-ZINC04736322

 MMsINC code: MMs00368040
Type: Neutral
Formula: C18H18FN5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1CC=C)-c1cc(F)ccc1)C)C
InChI:   InChI=1/C18H18FN5OS2/c1-4-8-24-15(13-6-5-7-14(19)9-13)22-23-18(24)27-12(3)16(25)21-17-20-11(2)10-26-17/h4-7,9-10,12H,1,8H2,2-3H3,(H,20,21,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.0858  SlogP: 4.42082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249118  Sterimol/B1: 2.51627  Sterimol/B2: 4.34872  Sterimol/B3: 4.58402
  Sterimol/B4: 5.64908  Sterimol/L: 20.9135 
 
 Surface and Volume Properties
  Accessible surface: 649.76  Positive charged surface: 342.229  Negative charged surface: 307.531  Volume: 356.875
  Hydrophobic surface: 461.436  Hydrophilic surface: 188.324
 
 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.