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PUBCHEM-ZINC00669068

 MMsINC code: MMs02724183
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C17H18N2O5S/c1-4-24-17(21)13-9-14(10(2)3)25-16(13)18-15(20)11-5-7-12(8-6-11)19(22)23/h5-10H,4H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=82.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.53598  SlogP: 4.2087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319072  Sterimol/B1: 2.55001  Sterimol/B2: 3.62317  Sterimol/B3: 3.6251
  Sterimol/B4: 10.3317  Sterimol/L: 16.3863 
 
 Surface and Volume Properties
  Accessible surface: 623.465  Positive charged surface: 344.738  Negative charged surface: 278.727  Volume: 322.875
  Hydrophobic surface: 416.31  Hydrophilic surface: 207.155
 
 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.