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CHEMDIV-ZINC02940960

 MMsINC code: MMs00895478
Type: Neutral
Formula: C22H28ClNO4S
SMILES:   Clc1cc(ccc1)CS(=O)(=O)CCC(=O)NC(C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H28ClNO4S/c1-3-4-13-28-21-10-8-19(9-11-21)17(2)24-22(25)12-14-29(26,27)16-18-6-5-7-20(23)15-18/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.988 g/mol  logS: -5.44808  SlogP: 5.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296849  Sterimol/B1: 2.32737  Sterimol/B2: 3.87113  Sterimol/B3: 4.47909
  Sterimol/B4: 8.54411  Sterimol/L: 24.0879 
 
 Surface and Volume Properties
  Accessible surface: 773.71  Positive charged surface: 450.836  Negative charged surface: 322.874  Volume: 415.5
  Hydrophobic surface: 637.025  Hydrophilic surface: 136.685
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.