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CHEMBRIDGE-ZINC01117563

 MMsINC code: MMs00663700
Type: Neutral
Formula: C17H17N5OS2
SMILES:   S(C)c1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C
InChI:   InChI=1/C17H17N5OS2/c1-12-7-3-4-8-13(12)18-16(23)11-25-17-19-20-21-22(17)14-9-5-6-10-15(14)24-2/h3-10H,11H2,1-2H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=113.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.489 g/mol  logS: -5.85477  SlogP: 3.42342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052354  Sterimol/B1: 3.59222  Sterimol/B2: 3.66475  Sterimol/B3: 4.72769
  Sterimol/B4: 6.43658  Sterimol/L: 18.4544 
 
 Surface and Volume Properties
  Accessible surface: 622.539  Positive charged surface: 313.716  Negative charged surface: 275.574  Volume: 336.25
  Hydrophobic surface: 498.406  Hydrophilic surface: 124.133
 
 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.