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ASINEX-ZINC04454050

 MMsINC code: MMs00338012
Type: Neutral
Formula: C11H11N5OS3
SMILES:   s1c(nnc1SCC=1NC(=O)c2c(sc(C)c2C)N=1)N
InChI:   InChI=1/C11H11N5OS3/c1-4-5(2)19-9-7(4)8(17)13-6(14-9)3-18-11-16-15-10(12)20-11/h3H2,1-2H3,(H2,12,15)(H,13,14,17)

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Potential Energy
Epot(MMFF94)=31.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.441 g/mol  logS: -5.70689  SlogP: 2.36434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00698768  Sterimol/B1: 2.51181  Sterimol/B2: 2.52077  Sterimol/B3: 3.40113
  Sterimol/B4: 5.41236  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 524.947  Positive charged surface: 266.008  Negative charged surface: 258.939  Volume: 268.625
  Hydrophobic surface: 286.798  Hydrophilic surface: 238.149
 
 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.