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PUBCHEM-ZINC00453389

 MMsINC code: MMs02686728
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccccc2)c(nc1NC(=O)CC)C
InChI:   InChI=1/C16H16N4OS2/c1-3-13(21)20-16-17-10(2)14(23-16)12-9-22-15(19-12)18-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19)(H,17,20,21)

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Potential Energy
Epot(MMFF94)=68.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.03653  SlogP: 4.66712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114618  Sterimol/B1: 2.61827  Sterimol/B2: 2.86326  Sterimol/B3: 3.30343
  Sterimol/B4: 5.20382  Sterimol/L: 20.6616 
 
 Surface and Volume Properties
  Accessible surface: 599.868  Positive charged surface: 349.659  Negative charged surface: 250.208  Volume: 309.75
  Hydrophobic surface: 472.057  Hydrophilic surface: 127.811
 
 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.