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ENAMINE-ZINC03496460

 MMsINC code: MMs01474020
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(cc1)C(C)C)=O
InChI:   InChI=1/C16H16N2O5S/c1-10(2)11-3-5-12(6-4-11)17-14(19)9-23-16(20)13-7-8-15(24-13)18(21)22/h3-8,10H,9H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -6.17556  SlogP: 3.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221672  Sterimol/B1: 2.49669  Sterimol/B2: 4.15291  Sterimol/B3: 4.47965
  Sterimol/B4: 5.38426  Sterimol/L: 19.7931 
 
 Surface and Volume Properties
  Accessible surface: 607.491  Positive charged surface: 308.423  Negative charged surface: 299.068  Volume: 305.75
  Hydrophobic surface: 396.427  Hydrophilic surface: 211.064
 
 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.