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ASINEX-ZINC00923098

 MMsINC code: MMs00222153
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccccc1
InChI:   InChI=1/C22H24N2O5S/c1-28-18-9-10-21-16(13-18)12-17(22(25)23-21)14-24(15-19-6-5-11-29-19)30(26,27)20-7-3-2-4-8-20/h2-4,7-10,12-13,19H,5-6,11,14-15H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.67808  SlogP: 2.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909596  Sterimol/B1: 4.16181  Sterimol/B2: 4.21614  Sterimol/B3: 4.30964
  Sterimol/B4: 5.8264  Sterimol/L: 18.145 
 
 Surface and Volume Properties
  Accessible surface: 640.687  Positive charged surface: 431.065  Negative charged surface: 209.622  Volume: 390.25
  Hydrophobic surface: 522.055  Hydrophilic surface: 118.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.