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ASINEX-ZINC00839976

 MMsINC code: MMs00187620
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N2O4S/c1-24(29(27,28)20-10-6-3-7-11-20)19-14-12-18(13-15-19)22(26)23-16-21(25)17-8-4-2-5-9-17/h2-15,21,25H,16H2,1H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.83379  SlogP: 3.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396307  Sterimol/B1: 2.69905  Sterimol/B2: 3.01362  Sterimol/B3: 5.00267
  Sterimol/B4: 8.11675  Sterimol/L: 20.1334 
 
 Surface and Volume Properties
  Accessible surface: 680.472  Positive charged surface: 372.463  Negative charged surface: 308.009  Volume: 380.125
  Hydrophobic surface: 545.574  Hydrophilic surface: 134.898
 
 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.