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ENAMINE-ZINC03408403

 MMsINC code: MMs01424207
Type: Neutral
Formula: C21H22N2O6S2
SMILES:   s1c2c(nc1COC(=O)C(NS(=O)(=O)c1cc3OCCOc3cc1)C(C)C)cccc2
InChI:   InChI=1/C21H22N2O6S2/c1-13(2)20(21(24)29-12-19-22-15-5-3-4-6-18(15)30-19)23-31(25,26)14-7-8-16-17(11-14)28-10-9-27-16/h3-8,11,13,20,23H,9-10,12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.547 g/mol  logS: -4.89621  SlogP: 3.3802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896818  Sterimol/B1: 2.09561  Sterimol/B2: 3.13652  Sterimol/B3: 6.13648
  Sterimol/B4: 9.83165  Sterimol/L: 18.0981 
 
 Surface and Volume Properties
  Accessible surface: 707.07  Positive charged surface: 415.248  Negative charged surface: 291.822  Volume: 399.25
  Hydrophobic surface: 533.809  Hydrophilic surface: 173.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.