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CHEMBLOCK-ZINC00139476

 MMsINC code: MMs00501181
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1nc(cc(n1)C)C)C
InChI:   InChI=1/C16H16N4OS2/c1-9-4-5-12-13(6-9)23-16(19-12)20-14(21)8-22-15-17-10(2)7-11(3)18-15/h4-7H,8H2,1-3H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=43.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.29486  SlogP: 3.74236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511603  Sterimol/B1: 2.5122  Sterimol/B2: 2.51492  Sterimol/B3: 4.5304
  Sterimol/B4: 4.6007  Sterimol/L: 20.1232 
 
 Surface and Volume Properties
  Accessible surface: 619.526  Positive charged surface: 356.07  Negative charged surface: 263.456  Volume: 315.625
  Hydrophobic surface: 480.649  Hydrophilic surface: 138.877
 
 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.