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ENAMINE-ZINC03562277

 MMsINC code: MMs01509647
Type: Neutral
Formula: C21H23ClN2O5S
SMILES:   Clc1ccccc1CNC(=O)\C=C\c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1
InChI:   InChI=1/C21H23ClN2O5S/c1-28-19-8-6-16(14-20(19)30(26,27)24-10-12-29-13-11-24)7-9-21(25)23-15-17-4-2-3-5-18(17)22/h2-9,14H,10-13,15H2,1H3,(H,23,25)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4313 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: 0.0380948  Sterimol/B1: 2.07515  Sterimol/B2: 3.88693  Sterimol/B3: 4.55939
  Sterimol/B4: 8.14633  Sterimol/L: 20.9545 
 
 Surface and Volume Properties
  Accessible surface: 714.696  Positive charged surface: 428.466  Negative charged surface: 286.23  Volume: 401
  Hydrophobic surface: 596.216  Hydrophilic surface: 118.48
 
 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.