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CHEMSTAR-ZINC03164730

 MMsINC code: MMs01085235
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S(C#N)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H6N2O2S/c1-6-2-3-8(13-5-9)7(4-6)10(11)12/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -4.10376  SlogP: 2.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164497  Sterimol/B1: 2.1864  Sterimol/B2: 2.51215  Sterimol/B3: 3.7278
  Sterimol/B4: 5.91077  Sterimol/L: 10.8717 
 
 Surface and Volume Properties
  Accessible surface: 364.186  Positive charged surface: 142.516  Negative charged surface: 221.669  Volume: 165.375
  Hydrophobic surface: 214.355  Hydrophilic surface: 149.831
 
 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.