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ASINEX-ZINC00410548

 MMsINC code: MMs00128490
Type: Neutral
Formula: C12H12N6OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnnn1CC)cccc2
InChI:   InChI=1/C12H12N6OS2/c1-2-18-12(15-16-17-18)20-7-10(19)14-11-13-8-5-3-4-6-9(8)21-11/h3-6H,2,7H2,1H3,(H,13,14,19)

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Potential Energy
Epot(MMFF94)=47.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.401 g/mol  logS: -4.4631  SlogP: 2.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123648  Sterimol/B1: 2.05663  Sterimol/B2: 2.59179  Sterimol/B3: 3.40128
  Sterimol/B4: 6.01598  Sterimol/L: 17.7718 
 
 Surface and Volume Properties
  Accessible surface: 538.647  Positive charged surface: 282.787  Negative charged surface: 222.032  Volume: 272.5
  Hydrophobic surface: 358.94  Hydrophilic surface: 179.707
 
 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.