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ASINEX-ZINC00667257

 MMsINC code: MMs00147195
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCC1OCCC1
InChI:   InChI=1/C20H23ClN2O5S/c21-18-11-17(29(25,26)23-12-15-5-2-1-3-6-15)8-9-19(18)28-14-20(24)22-13-16-7-4-10-27-16/h1-3,5-6,8-9,11,16,23H,4,7,10,12-14H2,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -4.64302  SlogP: 2.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358647  Sterimol/B1: 2.91584  Sterimol/B2: 4.29096  Sterimol/B3: 5.153
  Sterimol/B4: 7.5807  Sterimol/L: 22.7077 
 
 Surface and Volume Properties
  Accessible surface: 739.416  Positive charged surface: 427.302  Negative charged surface: 312.115  Volume: 388.875
  Hydrophobic surface: 590.606  Hydrophilic surface: 148.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.