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CHEMDIV-ZINC05051285

 MMsINC code: MMs00983510
Type: Neutral
Formula: C22H21NO4S
SMILES:   s1c-2c(cc1C(=O)N(CC1OCCC1)Cc1occc1)COc1c-2cccc1
InChI:   InChI=1/C22H21NO4S/c24-22(23(12-16-5-3-9-25-16)13-17-6-4-10-26-17)20-11-15-14-27-19-8-2-1-7-18(19)21(15)28-20/h1-3,5,7-9,11,17H,4,6,10,12-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -6.01414  SlogP: 5.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125207  Sterimol/B1: 2.688  Sterimol/B2: 5.36416  Sterimol/B3: 5.58881
  Sterimol/B4: 6.65167  Sterimol/L: 16.1567 
 
 Surface and Volume Properties
  Accessible surface: 629.67  Positive charged surface: 390.558  Negative charged surface: 239.112  Volume: 364.5
  Hydrophobic surface: 558.096  Hydrophilic surface: 71.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.