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IFLAB-ZINC04325814

 MMsINC code: MMs02041439
Type: Neutral
Formula: C18H16N2O4S
SMILES:   s1c2c(nc1NC(=O)c1ccc(OCC)cc1)cc1OCCOc1c2
InChI:   InChI=1/C18H16N2O4S/c1-2-22-12-5-3-11(4-6-12)17(21)20-18-19-13-9-14-15(10-16(13)25-18)24-8-7-23-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=84.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -5.26891  SlogP: 3.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0055057  Sterimol/B1: 2.90102  Sterimol/B2: 2.93026  Sterimol/B3: 2.97199
  Sterimol/B4: 5.41241  Sterimol/L: 21.2713 
 
 Surface and Volume Properties
  Accessible surface: 608.858  Positive charged surface: 391.962  Negative charged surface: 216.896  Volume: 317.75
  Hydrophobic surface: 481.184  Hydrophilic surface: 127.674
 
 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.