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ENAMINE-ZINC00076213

 MMsINC code: MMs01223198
Type: Neutral
Formula: C6H5NO4S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC)=O
InChI:   InChI=1/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.175 g/mol  logS: -2.67477  SlogP: 1.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109118  Sterimol/B1: 2.37435  Sterimol/B2: 2.37564  Sterimol/B3: 3.493
  Sterimol/B4: 4.40098  Sterimol/L: 12.1766 
 
 Surface and Volume Properties
  Accessible surface: 350.628  Positive charged surface: 158.213  Negative charged surface: 192.415  Volume: 145
  Hydrophobic surface: 220.939  Hydrophilic surface: 129.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.