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PUBCHEM-ZINC01973723

 MMsINC code: MMs02836029
Type: Neutral
Formula: C18H20N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)CCC
InChI:   InChI=1/C18H20N2O5S/c1-4-6-14(21)19-17-16(18(22)25-5-2)15(11(3)26-17)12-7-9-13(10-8-12)20(23)24/h7-10H,4-6H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=86.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -6.51527  SlogP: 4.54702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471876  Sterimol/B1: 3.38308  Sterimol/B2: 3.45195  Sterimol/B3: 5.60238
  Sterimol/B4: 6.99023  Sterimol/L: 18.8617 
 
 Surface and Volume Properties
  Accessible surface: 641.045  Positive charged surface: 361.2  Negative charged surface: 279.845  Volume: 344.25
  Hydrophobic surface: 450.979  Hydrophilic surface: 190.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.