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PUBCHEM-ZINC04844792

 MMsINC code: MMs03178385
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)15-8-6-14(7-9-15)19-26(23,24)18-12-10-17(11-13-18)25-16-4-2-1-3-5-16/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.61966  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102829  Sterimol/B1: 3.01283  Sterimol/B2: 4.64049  Sterimol/B3: 4.83359
  Sterimol/B4: 6.37009  Sterimol/L: 15.9915 
 
 Surface and Volume Properties
  Accessible surface: 581.697  Positive charged surface: 268.793  Negative charged surface: 312.904  Volume: 316.625
  Hydrophobic surface: 419.827  Hydrophilic surface: 161.87
 
 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.