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ENAMINE-ZINC03496452

 MMsINC code: MMs01474017
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cccc(C)c1C)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-4-3-5-11(10(9)2)16-13(18)8-22-15(19)12-6-7-14(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)=92.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.30559  SlogP: 3.06864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146395  Sterimol/B1: 2.18186  Sterimol/B2: 3.3458  Sterimol/B3: 4.3069
  Sterimol/B4: 4.82581  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 568.484  Positive charged surface: 268.238  Negative charged surface: 300.246  Volume: 287.5
  Hydrophobic surface: 404.695  Hydrophilic surface: 163.789
 
 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.