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ENAMINE-ZINC06560096

 MMsINC code: MMs01674199
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(NCCC#N)c1ccc(cc1)C(OCC(=O)c1cc(C)c(cc1C)C)=O
InChI:   InChI=1/C21H22N2O5S/c1-14-11-16(3)19(12-15(14)2)20(24)13-28-21(25)17-5-7-18(8-6-17)29(26,27)23-10-4-9-22/h5-8,11-12,23H,4,10,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.38489  SlogP: 2.84354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033639  Sterimol/B1: 3.73808  Sterimol/B2: 4.55657  Sterimol/B3: 5.38603
  Sterimol/B4: 5.40612  Sterimol/L: 20.4149 
 
 Surface and Volume Properties
  Accessible surface: 705.735  Positive charged surface: 397.109  Negative charged surface: 308.626  Volume: 381
  Hydrophobic surface: 479.693  Hydrophilic surface: 226.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.