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PUBCHEM-ZINC01077519

 MMsINC code: MMs02765244
Type: Neutral
Formula: C22H27ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OCC(=O)NC1CCCCC1
InChI:   InChI=1/C22H27ClN2O4S/c1-16(17-8-4-2-5-9-17)25-30(27,28)19-12-13-21(20(23)14-19)29-15-22(26)24-18-10-6-3-7-11-18/h2,4-5,8-9,12-14,16,18,25H,3,6-7,10-11,15H2,1H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.987 g/mol  logS: -5.74635  SlogP: 4.3027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506592  Sterimol/B1: 4.1235  Sterimol/B2: 4.44781  Sterimol/B3: 4.8717
  Sterimol/B4: 6.99639  Sterimol/L: 19.8613 
 
 Surface and Volume Properties
  Accessible surface: 740.411  Positive charged surface: 428.395  Negative charged surface: 312.016  Volume: 413.5
  Hydrophobic surface: 604.562  Hydrophilic surface: 135.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.