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PUBCHEM-ZINC03067791

 MMsINC code: MMs02988836
Type: Ionized
Formula: C8H3N2O4S-
SMILES:   S(C#N)c1cccc(C(=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C8H4N2O4S/c9-4-15-6-3-1-2-5(8(11)12)7(6)10(13)14/h1-3H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.188 g/mol  logS: -3.85969  SlogP: 0.531484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111528  Sterimol/B1: 2.56921  Sterimol/B2: 3.23321  Sterimol/B3: 3.63643
  Sterimol/B4: 6.6809  Sterimol/L: 11.2939 
 
 Surface and Volume Properties
  Accessible surface: 371.007  Positive charged surface: 106.123  Negative charged surface: 264.884  Volume: 172
  Hydrophobic surface: 150.871  Hydrophilic surface: 220.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02988835
PUBCHEM-ZINC03067791