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ASINEX-ZINC04454051

 MMsINC code: MMs00338013
Type: Neutral
Formula: C11H12N6OS2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSc1nc([nH]n1)N
InChI:   InChI=1/C11H12N6OS2/c1-4-5(2)20-9-7(4)8(18)13-6(14-9)3-19-11-15-10(12)16-17-11/h3H2,1-2H3,(H,13,14,18)(H3,12,15,16,17)

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Potential Energy
Epot(MMFF94)=35.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.39 g/mol  logS: -4.96892  SlogP: 1.63094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684638  Sterimol/B1: 2.51177  Sterimol/B2: 2.52081  Sterimol/B3: 3.45249
  Sterimol/B4: 5.39817  Sterimol/L: 17.3625 
 
 Surface and Volume Properties
  Accessible surface: 516.513  Positive charged surface: 306.279  Negative charged surface: 210.234  Volume: 258.75
  Hydrophobic surface: 241.383  Hydrophilic surface: 275.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.