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CHEMBRIDGE-ZINC02846770

 MMsINC code: MMs00726224
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3)C)c2cc1CC
InChI:   InChI=1/C17H17N3OS2/c1-3-13-8-14-16(18-10-19-17(14)23-13)22-9-15(21)20-12-6-4-5-11(2)7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=68.1597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.87084  SlogP: 4.29289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268645  Sterimol/B1: 2.29792  Sterimol/B2: 2.37843  Sterimol/B3: 4.25199
  Sterimol/B4: 8.12333  Sterimol/L: 18.5448 
 
 Surface and Volume Properties
  Accessible surface: 612.479  Positive charged surface: 371.857  Negative charged surface: 234.383  Volume: 317.75
  Hydrophobic surface: 445.926  Hydrophilic surface: 166.553
 
 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.