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PUBCHEM-ZINC05764914

MMsINC code: MMs03378437

Type: Neutral
Formula: C11H15N2O2S+
SMILES:   S(C)c1[n+](c2cc(OC)c(OC)cc2[nH]1)C
InChI:   InChI=1/C11H14N2O2S/c1-13-8-6-10(15-3)9(14-2)5-7(8)12-11(13)16-4/h5-6H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -3.3981  SlogP: 2.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246036  Sterimol/B1: 1.99622  Sterimol/B2: 2.38226  Sterimol/B3: 2.5128
  Sterimol/B4: 8.0327  Sterimol/L: 13.399 
 
 Surface and Volume Properties
  Accessible surface: 456.569  Positive charged surface: 357.519  Negative charged surface: 99.0498  Volume: 226.625
  Hydrophobic surface: 343.994  Hydrophilic surface: 112.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.