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ENAMINE-ZINC05020733

 MMsINC code: MMs01576478
Type: Neutral
Formula: C16H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1cc2CCCc2cc1)=O
InChI:   InChI=1/C16H14N2O5S/c19-14(17-12-5-4-10-2-1-3-11(10)8-12)9-23-16(20)13-6-7-15(24-13)18(21)22/h4-8H,1-3,9H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -6.03222  SlogP: 2.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163074  Sterimol/B1: 2.097  Sterimol/B2: 4.20699  Sterimol/B3: 4.63471
  Sterimol/B4: 4.94491  Sterimol/L: 19.7312 
 
 Surface and Volume Properties
  Accessible surface: 588.724  Positive charged surface: 301.821  Negative charged surface: 286.903  Volume: 299
  Hydrophobic surface: 417.127  Hydrophilic surface: 171.597
 
 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.