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ASINEX-ZINC00905250

 MMsINC code: MMs00214570
Type: Neutral
Formula: C15H16N6OS2
SMILES:   s1c(C)c(nc1NC(=O)CSc1nnc(n1C)-c1cccnc1)C
InChI:   InChI=1/C15H16N6OS2/c1-9-10(2)24-14(17-9)18-12(22)8-23-15-20-19-13(21(15)3)11-5-4-6-16-7-11/h4-7H,8H2,1-3H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=68.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.02263  SlogP: 3.04044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00595289  Sterimol/B1: 2.13392  Sterimol/B2: 2.32328  Sterimol/B3: 2.59144
  Sterimol/B4: 6.0546  Sterimol/L: 21.2251 
 
 Surface and Volume Properties
  Accessible surface: 613.923  Positive charged surface: 389.446  Negative charged surface: 224.478  Volume: 318.875
  Hydrophobic surface: 461.614  Hydrophilic surface: 152.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.