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MAYBRIDGE-ZINC00080174

 MMsINC code: MMs02128757
Type: Neutral
Formula: C15H11NO5S
SMILES:   S(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C(O)=O
InChI:   InChI=1/C15H11NO5S/c17-13(10-5-7-11(8-6-10)16(20)21)9-22-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.321 g/mol  logS: -5.26516  SlogP: 3.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275269  Sterimol/B1: 2.37272  Sterimol/B2: 2.37736  Sterimol/B3: 2.80131
  Sterimol/B4: 6.40157  Sterimol/L: 16.9088 
 
 Surface and Volume Properties
  Accessible surface: 520.93  Positive charged surface: 229.9  Negative charged surface: 291.03  Volume: 269.875
  Hydrophobic surface: 295.635  Hydrophilic surface: 225.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02128758
MAYBRIDGE-ZINC00080174