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PUBCHEM-ZINC00577054

 MMsINC code: MMs02708570
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cccc1C(Sc1ccccc1N)C[N+](=O)[O-]
InChI:   InChI=1/C12H12N2O2S2/c13-9-4-1-2-5-10(9)18-12(8-14(15)16)11-6-3-7-17-11/h1-7,12H,8,13H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -4.46244  SlogP: 3.5359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224231  Sterimol/B1: 2.78554  Sterimol/B2: 4.46699  Sterimol/B3: 5.01124
  Sterimol/B4: 6.23481  Sterimol/L: 11.3653 
 
 Surface and Volume Properties
  Accessible surface: 466.148  Positive charged surface: 221.699  Negative charged surface: 244.449  Volume: 240.375
  Hydrophobic surface: 323.54  Hydrophilic surface: 142.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.