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ASINEX-ZINC00615958

 MMsINC code: MMs00141210
Type: Neutral
Formula: C9H12N6OS2
SMILES:   s1ccnc1NC(=O)C(Sc1nnnn1C)CC
InChI:   InChI=1/C9H12N6OS2/c1-3-6(18-9-12-13-14-15(9)2)7(16)11-8-10-4-5-17-8/h4-6H,3H2,1-2H3,(H,10,11,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.368 g/mol  logS: -2.84939  SlogP: 1.5352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949034  Sterimol/B1: 2.46161  Sterimol/B2: 3.39587  Sterimol/B3: 3.73198
  Sterimol/B4: 8.43667  Sterimol/L: 13.9055 
 
 Surface and Volume Properties
  Accessible surface: 488.202  Positive charged surface: 282.617  Negative charged surface: 171.613  Volume: 238.75
  Hydrophobic surface: 345.097  Hydrophilic surface: 143.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.