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IFLAB-ZINC04325808

 MMsINC code: MMs02041436
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1c2c(nc1NC(=O)c1ccccc1OC)cc1OCOc1c2
InChI:   InChI=1/C16H12N2O4S/c1-20-11-5-3-2-4-9(11)15(19)18-16-17-10-6-12-13(22-8-21-12)7-14(10)23-16/h2-7H,8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=85.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.6472  SlogP: 3.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473389  Sterimol/B1: 2.36025  Sterimol/B2: 2.51601  Sterimol/B3: 2.77327
  Sterimol/B4: 7.48086  Sterimol/L: 18.0201 
 
 Surface and Volume Properties
  Accessible surface: 543.632  Positive charged surface: 348.529  Negative charged surface: 195.103  Volume: 282.25
  Hydrophobic surface: 412.976  Hydrophilic surface: 130.656
 
 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.