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ENAMINE-ZINC05906406

 MMsINC code: MMs01645175
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(NCC(OC(C(=O)N1CCc2c1cccc2)C)=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N2O5S/c1-16(21(25)23-13-11-18-9-5-6-10-19(18)23)28-20(24)15-22-29(26,27)14-12-17-7-3-2-4-8-17/h2-10,12,14,16,22H,11,13,15H2,1H3/b14-12+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.24916  SlogP: 2.09767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461326  Sterimol/B1: 1.969  Sterimol/B2: 3.74373  Sterimol/B3: 5.67763
  Sterimol/B4: 7.10684  Sterimol/L: 21.8926 
 
 Surface and Volume Properties
  Accessible surface: 701.868  Positive charged surface: 382.046  Negative charged surface: 319.822  Volume: 376.625
  Hydrophobic surface: 530.41  Hydrophilic surface: 171.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.