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ENAMINE-ZINC03598341

 MMsINC code: MMs01520473
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccc(cc1)CNC(=O)\C=C\c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-28-19-8-4-16(14-20(19)30(26,27)24-10-12-29-13-11-24)5-9-21(25)23-15-17-2-6-18(22)7-3-17/h2-9,14H,10-13,15H2,1H3,(H,23,25)/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.943 g/mol  logS: -4.79444  SlogP: 2.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388854  Sterimol/B1: 2.04299  Sterimol/B2: 4.16168  Sterimol/B3: 4.21764
  Sterimol/B4: 8.06323  Sterimol/L: 22.0342 
 
 Surface and Volume Properties
  Accessible surface: 726.283  Positive charged surface: 429.504  Negative charged surface: 296.779  Volume: 400.625
  Hydrophobic surface: 604.667  Hydrophilic surface: 121.616
 
 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.