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ENAMINE-ZINC05020752

 MMsINC code: MMs01576494
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C15H14N2O5S/c1-10(14(18)16-9-11-5-3-2-4-6-11)22-15(19)12-7-8-13(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -4.94245  SlogP: 2.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541662  Sterimol/B1: 2.30514  Sterimol/B2: 2.4381  Sterimol/B3: 5.32628
  Sterimol/B4: 6.10897  Sterimol/L: 19.6456 
 
 Surface and Volume Properties
  Accessible surface: 589.565  Positive charged surface: 272.354  Negative charged surface: 317.21  Volume: 290.375
  Hydrophobic surface: 400.317  Hydrophilic surface: 189.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.