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IFLAB-ZINC04325748

 MMsINC code: MMs02041404
Type: Neutral
Formula: C17H14N2O4S
SMILES:   s1c2c(nc1NC(=O)c1ccc(OC)cc1)cc1OCCOc1c2
InChI:   InChI=1/C17H14N2O4S/c1-21-11-4-2-10(3-5-11)16(20)19-17-18-12-8-13-14(9-15(12)24-17)23-7-6-22-13/h2-5,8-9H,6-7H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=86.5511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.9417  SlogP: 3.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00542999  Sterimol/B1: 2.65272  Sterimol/B2: 2.8871  Sterimol/B3: 2.94344
  Sterimol/B4: 5.53839  Sterimol/L: 20.2995 
 
 Surface and Volume Properties
  Accessible surface: 572.177  Positive charged surface: 376.646  Negative charged surface: 195.531  Volume: 300
  Hydrophobic surface: 466.245  Hydrophilic surface: 105.932
 
 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.