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ENAMINE-ZINC03448292

 MMsINC code: MMs01448761
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OCC(=O)Nc1ccccc1C)=O
InChI:   InChI=1/C22H26N2O5S/c1-16-8-4-5-9-19(16)23-21(25)15-29-22(26)18-11-10-17(2)20(14-18)30(27,28)24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.75169  SlogP: 3.27354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269059  Sterimol/B1: 2.3422  Sterimol/B2: 3.4643  Sterimol/B3: 4.37071
  Sterimol/B4: 7.40194  Sterimol/L: 21.4175 
 
 Surface and Volume Properties
  Accessible surface: 700.244  Positive charged surface: 430.018  Negative charged surface: 270.226  Volume: 396.5
  Hydrophobic surface: 576.778  Hydrophilic surface: 123.466
 
 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.