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ASINEX-ZINC00933642

 MMsINC code: MMs00225961
Type: Neutral
Formula: C22H23ClN2O4S3
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1sccc1
InChI:   InChI=1/C22H23ClN2O4S3/c23-19-7-5-18(6-8-19)16-25(17-20-4-3-15-30-20)32(28,29)22-11-9-21(10-12-22)31(26,27)24-13-1-2-14-24/h3-12,15H,1-2,13-14,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.087 g/mol  logS: -5.84114  SlogP: 5.1099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622908  Sterimol/B1: 2.64549  Sterimol/B2: 4.34115  Sterimol/B3: 4.41798
  Sterimol/B4: 9.4506  Sterimol/L: 19.9173 
 
 Surface and Volume Properties
  Accessible surface: 710.075  Positive charged surface: 348.182  Negative charged surface: 361.893  Volume: 435.25
  Hydrophobic surface: 593.674  Hydrophilic surface: 116.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.