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ENAMINE-ZINC03251222

 MMsINC code: MMs01330757
Type: Neutral
Formula: C19H14N2O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCc1ccc(cc1)C#N)=O
InChI:   InChI=1/C19H14N2O4S2/c20-12-14-3-5-15(6-4-14)13-25-19(22)16-7-9-17(10-8-16)21-27(23,24)18-2-1-11-26-18/h1-11,21H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -5.51229  SlogP: 4.04398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934634  Sterimol/B1: 2.41595  Sterimol/B2: 3.08313  Sterimol/B3: 5.33496
  Sterimol/B4: 6.56341  Sterimol/L: 19.4845 
 
 Surface and Volume Properties
  Accessible surface: 652.169  Positive charged surface: 310.023  Negative charged surface: 342.147  Volume: 345.5
  Hydrophobic surface: 442.79  Hydrophilic surface: 209.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.