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ENAMINE-ZINC03211788

MMsINC code: MMs01307901

Type: Neutral
Formula: C21H28N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(OCC(O)CNC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H28N2O5S/c1-17(18-5-3-2-4-6-18)22-15-19(24)16-28-20-7-9-21(10-8-20)29(25,26)23-11-13-27-14-12-23/h2-10,17,19,22,24H,11-16H2,1H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -3.29981  SlogP: 1.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329587  Sterimol/B1: 2.38365  Sterimol/B2: 2.51713  Sterimol/B3: 5.60184
  Sterimol/B4: 6.5874  Sterimol/L: 22.4639 
 
 Surface and Volume Properties
  Accessible surface: 723.944  Positive charged surface: 477.08  Negative charged surface: 246.864  Volume: 395.375
  Hydrophobic surface: 578.725  Hydrophilic surface: 145.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01307902
ENAMINE-ZINC03211788