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PUBCHEM-ZINC05568978

 MMsINC code: MMs03309457
Type: Neutral
Formula: C13H11NO3S2
SMILES:   S1CCSC1=CC(=O)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11NO3S2/c15-12(9-13-18-6-7-19-13)5-4-10-2-1-3-11(8-10)14(16)17/h1-5,8-9H,6-7H2/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -5.74577  SlogP: 3.4985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00513438  Sterimol/B1: 2.37108  Sterimol/B2: 2.37121  Sterimol/B3: 2.54037
  Sterimol/B4: 6.27084  Sterimol/L: 17.4341 
 
 Surface and Volume Properties
  Accessible surface: 506.161  Positive charged surface: 229.208  Negative charged surface: 276.953  Volume: 254.25
  Hydrophobic surface: 317.012  Hydrophilic surface: 189.149
 
 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.