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ENAMINE-ZINC03250958

 MMsINC code: MMs01330632
Type: Neutral
Formula: C21H22Cl2N2O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H22Cl2N2O4S/c22-17-13-18(23)20(30(27,28)25-8-10-29-11-9-25)12-16(17)21(26)24-19-7-3-5-14-4-1-2-6-15(14)19/h1-2,4,6,12-13,19H,3,5,7-11H2,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.389 g/mol  logS: -5.87339  SlogP: 3.91717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128007  Sterimol/B1: 2.48374  Sterimol/B2: 3.90304  Sterimol/B3: 7.19446
  Sterimol/B4: 7.66459  Sterimol/L: 16.9468 
 
 Surface and Volume Properties
  Accessible surface: 674.017  Positive charged surface: 384.751  Negative charged surface: 289.266  Volume: 395
  Hydrophobic surface: 587.555  Hydrophilic surface: 86.462
 
 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.