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PUBCHEM-ZINC00668279

 MMsINC code: MMs02723970
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N2O5S/c1-4-13-10(3)25-16(14(13)17(21)24-5-2)18-15(20)11-6-8-12(9-7-11)19(22)23/h6-9H,4-5H2,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.80813  SlogP: 3.95609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501186  Sterimol/B1: 2.16299  Sterimol/B2: 4.7998  Sterimol/B3: 5.18873
  Sterimol/B4: 7.44684  Sterimol/L: 17.1157 
 
 Surface and Volume Properties
  Accessible surface: 613.461  Positive charged surface: 318.311  Negative charged surface: 295.15  Volume: 322.75
  Hydrophobic surface: 426.777  Hydrophilic surface: 186.684
 
 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.