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PUBCHEM-ZINC01025513

 MMsINC code: MMs02759586
Type: Neutral
Formula: C22H27NO4S
SMILES:   S(=O)(=O)(NCC1(CC(CC(O)C1)(C)C)C)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C22H27NO4S/c1-21(2)11-15(24)12-22(3,13-21)14-23-28(25,26)16-8-9-20-18(10-16)17-6-4-5-7-19(17)27-20/h4-10,15,23-24H,11-14H2,1-3H3/t15-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -6.57679  SlogP: 4.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116  Sterimol/B1: 1.969  Sterimol/B2: 4.14909  Sterimol/B3: 4.87823
  Sterimol/B4: 9.11658  Sterimol/L: 16.2021 
 
 Surface and Volume Properties
  Accessible surface: 650.359  Positive charged surface: 376.151  Negative charged surface: 263.49  Volume: 380.375
  Hydrophobic surface: 470.954  Hydrophilic surface: 179.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.