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ENAMINE-ZINC06628139

 MMsINC code: MMs01687948
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(Oc1ccccc1C#N)=O
InChI:   InChI=1/C20H20N2O4S/c1-15-9-10-16(20(23)26-18-8-4-3-7-17(18)14-21)13-19(15)27(24,25)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.67805  SlogP: 3.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545773  Sterimol/B1: 2.50855  Sterimol/B2: 3.97585  Sterimol/B3: 4.53522
  Sterimol/B4: 7.44145  Sterimol/L: 18.0923 
 
 Surface and Volume Properties
  Accessible surface: 622.84  Positive charged surface: 348.934  Negative charged surface: 273.906  Volume: 350.25
  Hydrophobic surface: 478.516  Hydrophilic surface: 144.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.