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ENAMINE-ZINC03458898

 MMsINC code: MMs01455844
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(Nc2ccccc2OC)cc1
InChI:   InChI=1/C17H16N2O3S2/c1-22-16-6-3-2-5-15(16)18-13-8-10-14(11-9-13)19-24(20,21)17-7-4-12-23-17/h2-12,18-19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.68243  SlogP: 4.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886975  Sterimol/B1: 2.66744  Sterimol/B2: 3.63557  Sterimol/B3: 4.21793
  Sterimol/B4: 7.03672  Sterimol/L: 15.8125 
 
 Surface and Volume Properties
  Accessible surface: 586.018  Positive charged surface: 319.721  Negative charged surface: 266.296  Volume: 316.5
  Hydrophobic surface: 480.355  Hydrophilic surface: 105.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.