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MAYBRIDGE-ZINC00173085

 MMsINC code: MMs02146951
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C13H11NO4S/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -4.0837  SlogP: 2.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282924  Sterimol/B1: 2.52347  Sterimol/B2: 3.60154  Sterimol/B3: 3.61741
  Sterimol/B4: 3.61782  Sterimol/L: 15.877 
 
 Surface and Volume Properties
  Accessible surface: 470.149  Positive charged surface: 198.229  Negative charged surface: 271.92  Volume: 237.375
  Hydrophobic surface: 339.897  Hydrophilic surface: 130.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.