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IFLAB-ZINC04167130

 MMsINC code: MMs02024635
Type: Ionized
Formula: C17H19N2O5S-
SMILES:   s1cc(nc1-c1cc(OC)c(OC)cc1)CCNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C17H20N2O5S/c1-23-13-4-3-11(9-14(13)24-2)17-19-12(10-25-17)7-8-18-15(20)5-6-16(21)22/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=48.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.414 g/mol  logS: -3.42158  SlogP: 1.01607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209322  Sterimol/B1: 1.969  Sterimol/B2: 2.96865  Sterimol/B3: 3.05338
  Sterimol/B4: 9.18855  Sterimol/L: 19.7947 
 
 Surface and Volume Properties
  Accessible surface: 654.23  Positive charged surface: 439.604  Negative charged surface: 214.626  Volume: 330.25
  Hydrophobic surface: 481.857  Hydrophilic surface: 172.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02024634
IFLAB-ZINC04167130