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ENAMINE-ZINC03496458

 MMsINC code: MMs01474019
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cc(C)c(cc1)C)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-3-4-11(7-10(9)2)16-13(18)8-22-15(19)12-5-6-14(23-12)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.61904  SlogP: 3.06864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173923  Sterimol/B1: 2.70332  Sterimol/B2: 3.31931  Sterimol/B3: 3.44441
  Sterimol/B4: 6.07534  Sterimol/L: 18.4902 
 
 Surface and Volume Properties
  Accessible surface: 582.542  Positive charged surface: 277.335  Negative charged surface: 305.207  Volume: 287.875
  Hydrophobic surface: 410.184  Hydrophilic surface: 172.358
 
 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.