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NCID-ZINC04538699

 MMsINC code: MMs02390843
Type: Neutral
Formula: C6H4N2O3S
SMILES:   S(=O)=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H4N2O3S/c9-8(10)6-3-1-5(2-4-6)7-12-11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.175 g/mol  logS: -2.89909  SlogP: 1.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82455e-07  Sterimol/B1: 2.33147  Sterimol/B2: 2.33453  Sterimol/B3: 2.48862
  Sterimol/B4: 5.06828  Sterimol/L: 12.156 
 
 Surface and Volume Properties
  Accessible surface: 333.55  Positive charged surface: 133.049  Negative charged surface: 200.502  Volume: 140.375
  Hydrophobic surface: 139.356  Hydrophilic surface: 194.194
 
 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.