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NCID-ZINC01701153

 MMsINC code: MMs02330730
Type: Neutral
Formula: C7H7NO4S
SMILES:   s1c(C)c([N+](=O)[O-])cc1C(OC)=O
InChI:   InChI=1/C7H7NO4S/c1-4-5(8(10)11)3-6(13-4)7(9)12-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -2.6769  SlogP: 1.75132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173066  Sterimol/B1: 2.37539  Sterimol/B2: 2.43739  Sterimol/B3: 2.51204
  Sterimol/B4: 5.99792  Sterimol/L: 12.1067 
 
 Surface and Volume Properties
  Accessible surface: 367.545  Positive charged surface: 181.199  Negative charged surface: 186.346  Volume: 163.75
  Hydrophobic surface: 250.395  Hydrophilic surface: 117.15
 
 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.