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ASINEX-ZINC00842948

 MMsINC code: MMs00188766
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-17-9-11-20(12-10-17)28(25,26)23(15-18-6-3-2-4-7-18)16-21(24)22-14-19-8-5-13-27-19/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3,(H,22,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=69.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.40785  SlogP: 2.74752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726983  Sterimol/B1: 2.34566  Sterimol/B2: 2.71342  Sterimol/B3: 5.0924
  Sterimol/B4: 12.6606  Sterimol/L: 16.8777 
 
 Surface and Volume Properties
  Accessible surface: 681.011  Positive charged surface: 440.159  Negative charged surface: 240.852  Volume: 384.375
  Hydrophobic surface: 588.263  Hydrophilic surface: 92.748
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.