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ASINEX-ZINC01341957

 MMsINC code: MMs00240203
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H23ClN2O4S/c1-27-17-8-4-15(5-9-17)12-13-22-20(24)19-3-2-14-23(19)28(25,26)18-10-6-16(21)7-11-18/h4-11,19H,2-3,12-14H2,1H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.63743  SlogP: 2.86057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047649  Sterimol/B1: 3.75296  Sterimol/B2: 3.87762  Sterimol/B3: 4.29868
  Sterimol/B4: 7.31616  Sterimol/L: 20.7848 
 
 Surface and Volume Properties
  Accessible surface: 695.614  Positive charged surface: 409.322  Negative charged surface: 286.291  Volume: 379.125
  Hydrophobic surface: 609.543  Hydrophilic surface: 86.071
 
 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.