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ASINEX-ZINC00920757

 MMsINC code: MMs00220906
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H25ClN2O4S/c1-16-4-6-17(7-5-16)14-24(15-21(25)23-13-19-3-2-12-28-19)29(26,27)20-10-8-18(22)9-11-20/h4-11,19H,2-3,12-15H2,1H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.14214  SlogP: 3.40092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939378  Sterimol/B1: 2.37369  Sterimol/B2: 2.74235  Sterimol/B3: 6.34456
  Sterimol/B4: 8.57428  Sterimol/L: 17.8299 
 
 Surface and Volume Properties
  Accessible surface: 689.051  Positive charged surface: 401.774  Negative charged surface: 287.277  Volume: 395.5
  Hydrophobic surface: 580.547  Hydrophilic surface: 108.504
 
 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.