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CHEMBRIDGE-ZINC00273170

 MMsINC code: MMs00599743
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C17H16N2OS2/c1-2-12-7-9-13(10-8-12)18-16(20)11-21-17-19-14-5-3-4-6-15(14)22-17/h3-10H,2,11H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=68.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.6787  SlogP: 4.58947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137728  Sterimol/B1: 2.29702  Sterimol/B2: 3.747  Sterimol/B3: 3.77781
  Sterimol/B4: 3.96659  Sterimol/L: 20.8443 
 
 Surface and Volume Properties
  Accessible surface: 588.538  Positive charged surface: 322.982  Negative charged surface: 265.556  Volume: 306.375
  Hydrophobic surface: 450.943  Hydrophilic surface: 137.595
 
 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.