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ASINEX-ZINC02831167

 MMsINC code: MMs00278769
Type: Neutral
Formula: C11H16N8S2
SMILES:   S(CCCSc1nc(N)cc(n1)N)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H16N8S2/c12-6-4-7(13)17-10(16-6)20-2-1-3-21-11-18-8(14)5-9(15)19-11/h4-5H,1-3H2,(H4,12,13,16,17)(H4,14,15,18,19)

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Potential Energy
Epot(MMFF94)=-39.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.437 g/mol  logS: -4.56155  SlogP: 0.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00535582  Sterimol/B1: 2.37441  Sterimol/B2: 2.37601  Sterimol/B3: 3.68511
  Sterimol/B4: 5.31799  Sterimol/L: 19.1273 
 
 Surface and Volume Properties
  Accessible surface: 576.372  Positive charged surface: 393.331  Negative charged surface: 183.041  Volume: 283.75
  Hydrophobic surface: 146.871  Hydrophilic surface: 429.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.