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ASINEX-ZINC01223908

 MMsINC code: MMs00232571
Type: Neutral
Formula: C16H12N4OS2
SMILES:   s1c2nc3c(cc2c(N)c1C(=O)Nc1sccn1)cccc3C
InChI:   InChI=1/C16H12N4OS2/c1-8-3-2-4-9-7-10-11(17)13(23-15(10)19-12(8)9)14(21)20-16-18-5-6-22-16/h2-7H,17H2,1H3,(H,18,20,21)

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Potential Energy
Epot(MMFF94)=69.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.431 g/mol  logS: -5.71398  SlogP: 4.04892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220672  Sterimol/B1: 1.969  Sterimol/B2: 2.18612  Sterimol/B3: 2.51228
  Sterimol/B4: 7.12672  Sterimol/L: 17.9981 
 
 Surface and Volume Properties
  Accessible surface: 546.867  Positive charged surface: 293.106  Negative charged surface: 242.608  Volume: 294.25
  Hydrophobic surface: 416.734  Hydrophilic surface: 130.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.