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ASINEX-ZINC04736241

 MMsINC code: MMs00367959
Type: Neutral
Formula: C18H18FN5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1CC=C)-c1ccc(F)cc1)C)C
InChI:   InChI=1/C18H18FN5OS2/c1-4-9-24-15(13-5-7-14(19)8-6-13)22-23-18(24)27-12(3)16(25)21-17-20-11(2)10-26-17/h4-8,10,12H,1,9H2,2-3H3,(H,20,21,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1506 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: 0.0249383  Sterimol/B1: 2.67575  Sterimol/B2: 3.95563  Sterimol/B3: 4.28156
  Sterimol/B4: 6.13653  Sterimol/L: 21.3757 
 
 Surface and Volume Properties
  Accessible surface: 652.406  Positive charged surface: 338.126  Negative charged surface: 314.28  Volume: 357.125
  Hydrophobic surface: 463.049  Hydrophilic surface: 189.357
 
 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.