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ALFAAESAR-ZINC04268093

 MMsINC code: MMs00024662
Type: Neutral
Formula: C8H6N2O3S
SMILES:   S=C=Nc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.213 g/mol  logS: -3.40908  SlogP: 2.3377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167384  Sterimol/B1: 2.37409  Sterimol/B2: 2.3763  Sterimol/B3: 2.50454
  Sterimol/B4: 7.78401  Sterimol/L: 11.3926 
 
 Surface and Volume Properties
  Accessible surface: 392.669  Positive charged surface: 176.169  Negative charged surface: 216.5  Volume: 177
  Hydrophobic surface: 184.56  Hydrophilic surface: 208.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.