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CHEMBRIDGE-ZINC00445453

 MMsINC code: MMs00617336
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1cc(cc(c1)C)C)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-11-7-12(2)9-13(8-11)18-16(20)10-21-17-19-14-5-3-4-6-15(14)22-17/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.6374  SlogP: 4.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127301  Sterimol/B1: 2.26674  Sterimol/B2: 2.47051  Sterimol/B3: 3.16797
  Sterimol/B4: 6.79487  Sterimol/L: 19.1332 
 
 Surface and Volume Properties
  Accessible surface: 590.146  Positive charged surface: 321.091  Negative charged surface: 269.055  Volume: 308.875
  Hydrophobic surface: 475.495  Hydrophilic surface: 114.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.