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CHEMBRIDGE-ZINC00055164

 MMsINC code: MMs00585081
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-11-6-5-7-12(2)16(11)19-15(20)10-21-17-18-13-8-3-4-9-14(13)22-17/h3-9H,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=86.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.0105  SlogP: 4.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268812  Sterimol/B1: 2.13564  Sterimol/B2: 2.27297  Sterimol/B3: 3.92681
  Sterimol/B4: 6.92135  Sterimol/L: 18.7199 
 
 Surface and Volume Properties
  Accessible surface: 567.153  Positive charged surface: 301.465  Negative charged surface: 265.688  Volume: 306.25
  Hydrophobic surface: 466.959  Hydrophilic surface: 100.194
 
 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.