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ACROSORGANICS-ZINC02034072

 MMsINC code: MMs00012503
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(OC)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -2.57036  SlogP: 0.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942144  Sterimol/B1: 2.42633  Sterimol/B2: 2.86044  Sterimol/B3: 4.32786
  Sterimol/B4: 4.85339  Sterimol/L: 11.3906 
 
 Surface and Volume Properties
  Accessible surface: 365.286  Positive charged surface: 155.231  Negative charged surface: 210.054  Volume: 165.125
  Hydrophobic surface: 204.22  Hydrophilic surface: 161.066
 
 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.