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PUBCHEM-ZINC04649140

 MMsINC code: MMs03145832
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(CC(OCC)=O)C1=N\C(=C\c2cc(OC)c(OC)cc2)\C(=O)N1C
InChI:   InChI=1/C17H20N2O5S/c1-5-24-15(20)10-25-17-18-12(16(21)19(17)2)8-11-6-7-13(22-3)14(9-11)23-4/h6-9H,5,10H2,1-4H3/b12-8-

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Potential Energy
Epot(MMFF94)=88.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -4.51129  SlogP: 2.169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0154501  Sterimol/B1: 2.40677  Sterimol/B2: 2.66489  Sterimol/B3: 3.74653
  Sterimol/B4: 10.8024  Sterimol/L: 16.8343 
 
 Surface and Volume Properties
  Accessible surface: 644.246  Positive charged surface: 467.434  Negative charged surface: 176.813  Volume: 333.375
  Hydrophobic surface: 478.112  Hydrophilic surface: 166.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.