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CHEMBRIDGE-ZINC01078374

 MMsINC code: MMs00659356
Type: Neutral
Formula: C19H16N2O3S2
SMILES:   s1cc(nc1SCC(=O)NCc1cc2OCOc2cc1)-c1ccccc1
InChI:   InChI=1/C19H16N2O3S2/c22-18(20-9-13-6-7-16-17(8-13)24-12-23-16)11-26-19-21-15(10-25-19)14-4-2-1-3-5-14/h1-8,10H,9,11-12H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=72.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -6.1684  SlogP: 4.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216405  Sterimol/B1: 3.24809  Sterimol/B2: 3.98106  Sterimol/B3: 4.26722
  Sterimol/B4: 4.41634  Sterimol/L: 22.4213 
 
 Surface and Volume Properties
  Accessible surface: 653.777  Positive charged surface: 358.027  Negative charged surface: 295.749  Volume: 342.75
  Hydrophobic surface: 488.71  Hydrophilic surface: 165.067
 
 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.