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CHEMSTAR-ZINC02987633

 MMsINC code: MMs01082611
Type: Neutral
Formula: C17H16N2O6S2
SMILES:   S(Oc1ccc(cc1)C(=S)N1CCOCC1)(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H16N2O6S2/c20-19(21)15-3-1-2-4-16(15)27(22,23)25-14-7-5-13(6-8-14)17(26)18-9-11-24-12-10-18/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -6.07596  SlogP: 2.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123117  Sterimol/B1: 2.45242  Sterimol/B2: 4.2803  Sterimol/B3: 5.34864
  Sterimol/B4: 7.22767  Sterimol/L: 15.6698 
 
 Surface and Volume Properties
  Accessible surface: 584.726  Positive charged surface: 302.66  Negative charged surface: 282.066  Volume: 333.25
  Hydrophobic surface: 392.271  Hydrophilic surface: 192.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.