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ASINEX-ZINC04736264

 MMsINC code: MMs00367982
Type: Neutral
Formula: C16H16FN5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1C)-c1cc(F)ccc1)C)C
InChI:   InChI=1/C16H16FN5OS2/c1-9-8-24-15(18-9)19-14(23)10(2)25-16-21-20-13(22(16)3)11-5-4-6-12(17)7-11/h4-8,10H,1-3H3,(H,18,19,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.58957  SlogP: 3.86462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198898  Sterimol/B1: 2.55723  Sterimol/B2: 3.47483  Sterimol/B3: 4.61533
  Sterimol/B4: 4.80977  Sterimol/L: 21.1326 
 
 Surface and Volume Properties
  Accessible surface: 612.369  Positive charged surface: 332.725  Negative charged surface: 279.644  Volume: 326.875
  Hydrophobic surface: 469.458  Hydrophilic surface: 142.911
 
 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.