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PUBCHEM-ZINC00116179

 MMsINC code: MMs02633624
Type: Ionized
Formula: C7H5N2O2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1)C#N
InChI:   InChI=1/C7H5N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H-,9,10,11)/q-1

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Potential Energy
Epot(MMFF94)=24.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -1.98681  SlogP: 0.529884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846699  Sterimol/B1: 2.55056  Sterimol/B2: 2.90823  Sterimol/B3: 3.28027
  Sterimol/B4: 5.93915  Sterimol/L: 10.5318 
 
 Surface and Volume Properties
  Accessible surface: 342.714  Positive charged surface: 128.934  Negative charged surface: 213.78  Volume: 148.75
  Hydrophobic surface: 158.886  Hydrophilic surface: 183.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02633623
PUBCHEM-ZINC00116179