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IFLAB-ZINC04325811

 MMsINC code: MMs02041438
Type: Neutral
Formula: C17H14N2O4S
SMILES:   s1c2c(nc1NC(=O)c1ccc(OCC)cc1)cc1OCOc1c2
InChI:   InChI=1/C17H14N2O4S/c1-2-21-11-5-3-10(4-6-11)16(20)19-17-18-12-7-13-14(23-9-22-13)8-15(12)24-17/h3-8H,2,9H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=75.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.97441  SlogP: 3.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461083  Sterimol/B1: 2.40967  Sterimol/B2: 2.75687  Sterimol/B3: 3.14137
  Sterimol/B4: 5.33921  Sterimol/L: 20.9031 
 
 Surface and Volume Properties
  Accessible surface: 574.434  Positive charged surface: 349.144  Negative charged surface: 225.29  Volume: 298.625
  Hydrophobic surface: 412.378  Hydrophilic surface: 162.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.