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ENAMINE-ZINC03496467

 MMsINC code: MMs01474022
Type: Neutral
Formula: C14H12N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cc(ccc1)C)=O
InChI:   InChI=1/C14H12N2O5S/c1-9-3-2-4-10(7-9)15-12(17)8-21-14(18)11-5-6-13(22-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.325 g/mol  logS: -5.14512  SlogP: 2.76022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01797  Sterimol/B1: 2.27599  Sterimol/B2: 3.75901  Sterimol/B3: 3.99354
  Sterimol/B4: 5.34323  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 553.53  Positive charged surface: 258.687  Negative charged surface: 294.843  Volume: 271.125
  Hydrophobic surface: 379.499  Hydrophilic surface: 174.031
 
 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.