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IFLAB-ZINC04059542

 MMsINC code: MMs02010117
Type: Neutral
Formula: C16H10N4OS2
SMILES:   s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1ncccc1
InChI:   InChI=1/C16H10N4OS2/c21-15(10-4-5-12-14(7-10)23-9-18-12)20-16-19-13(8-22-16)11-3-1-2-6-17-11/h1-9H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=71.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.415 g/mol  logS: -4.61719  SlogP: 4.0671  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.746e-07  Sterimol/B1: 2.18239  Sterimol/B2: 2.18838  Sterimol/B3: 2.55754
  Sterimol/B4: 6.41711  Sterimol/L: 19.5173 
 
 Surface and Volume Properties
  Accessible surface: 552.443  Positive charged surface: 295.633  Negative charged surface: 256.81  Volume: 289.875
  Hydrophobic surface: 424.828  Hydrophilic surface: 127.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.