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ENAMINE-ZINC02616116

 MMsINC code: MMs01252489
Type: Ionized
Formula: C8H6NO4S-
SMILES:   S(C)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=44.8697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -3.42636  SlogP: 0.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755832  Sterimol/B1: 2.29955  Sterimol/B2: 3.14848  Sterimol/B3: 3.75109
  Sterimol/B4: 5.58217  Sterimol/L: 11.6185 
 
 Surface and Volume Properties
  Accessible surface: 374.517  Positive charged surface: 126.535  Negative charged surface: 247.982  Volume: 172.25
  Hydrophobic surface: 173.456  Hydrophilic surface: 201.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01252488
ENAMINE-ZINC02616116