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CHEMDIV-ZINC03055018

 MMsINC code: MMs00908706
Type: Neutral
Formula: C20H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)N(Cc2occc2)C)cc1
InChI:   InChI=1/C20H25ClN2O4S/c1-23(14-18-3-2-12-27-18)20(24)16-6-4-15(5-7-16)13-22-28(25,26)19-10-8-17(21)9-11-19/h2-3,8-12,15-16,22H,4-7,13-14H2,1H3/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.949 g/mol  logS: -4.33193  SlogP: 3.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826923  Sterimol/B1: 2.64586  Sterimol/B2: 3.64722  Sterimol/B3: 5.27991
  Sterimol/B4: 6.7069  Sterimol/L: 20.2586 
 
 Surface and Volume Properties
  Accessible surface: 676.832  Positive charged surface: 372.799  Negative charged surface: 304.033  Volume: 382.5
  Hydrophobic surface: 576.504  Hydrophilic surface: 100.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.