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CHEMBLOCK-ZINC04770424

 MMsINC code: MMs00578156
Type: Neutral
Formula: C17H14N2O4S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)COCC(O)=O)cc1)cccc2
InChI:   InChI=1/C17H14N2O4S/c20-15(9-23-10-16(21)22)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)24-17/h1-8H,9-10H2,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=91.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -5.09622  SlogP: 3.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943705  Sterimol/B1: 2.26868  Sterimol/B2: 3.23468  Sterimol/B3: 4.19517
  Sterimol/B4: 4.57093  Sterimol/L: 21.025 
 
 Surface and Volume Properties
  Accessible surface: 598.192  Positive charged surface: 342.32  Negative charged surface: 255.872  Volume: 301.875
  Hydrophobic surface: 413.447  Hydrophilic surface: 184.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00578157
CHEMBLOCK-ZINC04770424