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MAYBRIDGE-ZINC03139078

 MMsINC code: MMs02161734
Type: Neutral
Formula: C6H4N2O3S
SMILES:   S(Cc1oc([N+](=O)[O-])cc1)C#N
InChI:   InChI=1/C6H4N2O3S/c7-4-12-3-5-1-2-6(11-5)8(9)10/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.175 g/mol  logS: -3.63671  SlogP: 2.16848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370855  Sterimol/B1: 2.45569  Sterimol/B2: 2.52356  Sterimol/B3: 3.37672
  Sterimol/B4: 5.36401  Sterimol/L: 13.2892 
 
 Surface and Volume Properties
  Accessible surface: 359.767  Positive charged surface: 133.291  Negative charged surface: 226.475  Volume: 148.25
  Hydrophobic surface: 114.551  Hydrophilic surface: 245.216
 
 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.