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CHEMBLOCK-ZINC04784649

 MMsINC code: MMs00579942
Type: Neutral
Formula: C16H16N2O7S
SMILES:   S(=O)(=O)(N(CC(OC)=O)c1ccc([N+](=O)[O-])cc1Oc1ccccc1)C
InChI:   InChI=1/C16H16N2O7S/c1-24-16(19)11-17(26(2,22)23)14-9-8-12(18(20)21)10-15(14)25-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.377 g/mol  logS: -4.27955  SlogP: 2.3261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.382177  Sterimol/B1: 2.07255  Sterimol/B2: 2.20016  Sterimol/B3: 7.17294
  Sterimol/B4: 9.26036  Sterimol/L: 11.8219 
 
 Surface and Volume Properties
  Accessible surface: 557.216  Positive charged surface: 296.525  Negative charged surface: 260.691  Volume: 320.25
  Hydrophobic surface: 389.316  Hydrophilic surface: 167.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.