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ENAMINE-ZINC03217403

 MMsINC code: MMs01311066
Type: Neutral
Formula: C20H16N2O2S2
SMILES:   s1c2c(nc1-c1cc(S(=O)(=O)N(C)c3ccccc3)ccc1)cccc2
InChI:   InChI=1/C20H16N2O2S2/c1-22(16-9-3-2-4-10-16)26(23,24)17-11-7-8-15(14-17)20-21-18-12-5-6-13-19(18)25-20/h2-14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -6.49307  SlogP: 4.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460801  Sterimol/B1: 2.08655  Sterimol/B2: 3.17751  Sterimol/B3: 4.47096
  Sterimol/B4: 7.66022  Sterimol/L: 18.3506 
 
 Surface and Volume Properties
  Accessible surface: 609.429  Positive charged surface: 313.352  Negative charged surface: 296.077  Volume: 342
  Hydrophobic surface: 529.583  Hydrophilic surface: 79.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.