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ENAMINE-ZINC02648837

 MMsINC code: MMs01273972
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NCCCOC(C)C
InChI:   InChI=1/C21H25ClN2O4S/c1-15(2)28-13-5-11-23-21(25)17-8-9-18(22)20(14-17)29(26,27)24-12-10-16-6-3-4-7-19(16)24/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.18542  SlogP: 3.63627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425489  Sterimol/B1: 3.66226  Sterimol/B2: 4.48739  Sterimol/B3: 5.22523
  Sterimol/B4: 6.14304  Sterimol/L: 20.7385 
 
 Surface and Volume Properties
  Accessible surface: 716.207  Positive charged surface: 428.456  Negative charged surface: 287.751  Volume: 395.875
  Hydrophobic surface: 572.516  Hydrophilic surface: 143.691
 
 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.