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IBS-ZINC00543013

 MMsINC code: MMs01751477
Type: Neutral
Formula: C16H12N4OS2
SMILES:   s1c(ccc1C(=O)Nc1sccn1)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C16H12N4OS2/c1-20-11-5-3-2-4-10(11)18-14(20)12-6-7-13(23-12)15(21)19-16-17-8-9-22-16/h2-9H,1H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=59.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.431 g/mol  logS: -5.60108  SlogP: 4.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0044851  Sterimol/B1: 2.32985  Sterimol/B2: 2.55424  Sterimol/B3: 2.75108
  Sterimol/B4: 6.64635  Sterimol/L: 19.3106 
 
 Surface and Volume Properties
  Accessible surface: 558.799  Positive charged surface: 311.036  Negative charged surface: 247.763  Volume: 297.875
  Hydrophobic surface: 464.75  Hydrophilic surface: 94.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.