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ASINEX-ZINC02846985

 MMsINC code: MMs00279242
Type: Neutral
Formula: C15H16N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1CC)-c1cc(N)ccc1
InChI:   InChI=1/C15H16N6OS2/c1-2-21-13(10-4-3-5-11(16)8-10)19-20-15(21)24-9-12(22)18-14-17-6-7-23-14/h3-8H,2,9,16H2,1H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=75.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.70208  SlogP: 3.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962343  Sterimol/B1: 2.17219  Sterimol/B2: 2.4908  Sterimol/B3: 3.41757
  Sterimol/B4: 6.93669  Sterimol/L: 20.0457 
 
 Surface and Volume Properties
  Accessible surface: 592.404  Positive charged surface: 357.538  Negative charged surface: 234.866  Volume: 317.875
  Hydrophobic surface: 376.022  Hydrophilic surface: 216.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.