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ACROSORGANICS-ZINC04269455

 MMsINC code: MMs00017727
Type: Neutral
Formula: C7H4N2O2S
SMILES:   S=C=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -3.3587  SlogP: 2.3291  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.79733e-07  Sterimol/B1: 2.33067  Sterimol/B2: 2.33533  Sterimol/B3: 2.53675
  Sterimol/B4: 5.27416  Sterimol/L: 12.4529 
 
 Surface and Volume Properties
  Accessible surface: 344.155  Positive charged surface: 110.844  Negative charged surface: 233.311  Volume: 149.125
  Hydrophobic surface: 144.407  Hydrophilic surface: 199.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.