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CHEMBRIDGE-ZINC00149157

 MMsINC code: MMs00592073
Type: Neutral
Formula: C16H16N2O5S
SMILES:   s1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C16H16N2O5S/c1-3-12-9-13(16(20)23-4-2)15(24-12)17-14(19)10-5-7-11(8-6-10)18(21)22/h5-9H,3-4H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -5.33421  SlogP: 3.64767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186036  Sterimol/B1: 2.05541  Sterimol/B2: 2.22432  Sterimol/B3: 3.45017
  Sterimol/B4: 10.3617  Sterimol/L: 16.4132 
 
 Surface and Volume Properties
  Accessible surface: 592.599  Positive charged surface: 325.896  Negative charged surface: 266.703  Volume: 303.75
  Hydrophobic surface: 405.05  Hydrophilic surface: 187.549
 
 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.