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ASINEX-ZINC04736158

 MMsINC code: MMs00367877
Type: Neutral
Formula: C16H18N6OS2
SMILES:   s1c(C)c(nc1NC(=O)C(Sc1nnc(n1C)-c1ccncc1)C)C
InChI:   InChI=1/C16H18N6OS2/c1-9-10(2)24-15(18-9)19-14(23)11(3)25-16-21-20-13(22(16)4)12-5-7-17-8-6-12/h5-8,11H,1-4H3,(H,18,19,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.493 g/mol  logS: -5.34984  SlogP: 3.42894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194742  Sterimol/B1: 2.25444  Sterimol/B2: 3.13336  Sterimol/B3: 3.82897
  Sterimol/B4: 5.85281  Sterimol/L: 20.4495 
 
 Surface and Volume Properties
  Accessible surface: 627.832  Positive charged surface: 398.478  Negative charged surface: 229.354  Volume: 337.625
  Hydrophobic surface: 473.103  Hydrophilic surface: 154.729
 
 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.