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ASINEX-ZINC00879810

 MMsINC code: MMs00205387
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCC1OCCC1
InChI:   InChI=1/C20H23ClN2O4S/c1-15-8-10-17(11-9-15)28(25,26)23(19-7-3-2-6-18(19)21)14-20(24)22-13-16-5-4-12-27-16/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -5.1981  SlogP: 3.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483696  Sterimol/B1: 2.37516  Sterimol/B2: 2.87099  Sterimol/B3: 4.91891
  Sterimol/B4: 10.0905  Sterimol/L: 18.1557 
 
 Surface and Volume Properties
  Accessible surface: 660.624  Positive charged surface: 409.053  Negative charged surface: 251.571  Volume: 378.875
  Hydrophobic surface: 567.867  Hydrophilic surface: 92.757
 
 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.