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NCID-ZINC01574311

 MMsINC code: MMs02233522
Type: Ionized
Formula: C6H6NO4S-
SMILES:   S(=O)(=O)([O-])c1cc(N)ccc1O
InChI:   InChI=1/C6H7NO4S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=14.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.8654  SlogP: -0.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377883  Sterimol/B1: 3.04878  Sterimol/B2: 3.04915  Sterimol/B3: 3.28507
  Sterimol/B4: 4.84278  Sterimol/L: 10.1242 
 
 Surface and Volume Properties
  Accessible surface: 322.469  Positive charged surface: 139.742  Negative charged surface: 182.727  Volume: 140.875
  Hydrophobic surface: 121.79  Hydrophilic surface: 200.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02233521
NCID-ZINC01574311