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MAYBRIDGE-ZINC04361737

 MMsINC code: MMs02170687
Type: Neutral
Formula: C6H7NO3S2
SMILES:   s1ccc([N+](=O)[O-])c1SCCO
InChI:   InChI=1/C6H7NO3S2/c8-2-4-12-6-5(7(9)10)1-3-11-6/h1,3,8H,2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.258 g/mol  logS: -2.95898  SlogP: 1.7407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019695  Sterimol/B1: 2.37519  Sterimol/B2: 2.37569  Sterimol/B3: 3.72481
  Sterimol/B4: 5.1657  Sterimol/L: 12.1439 
 
 Surface and Volume Properties
  Accessible surface: 373.699  Positive charged surface: 173.617  Negative charged surface: 200.082  Volume: 165.375
  Hydrophobic surface: 214.327  Hydrophilic surface: 159.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.