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ASINEX-ZINC00839809

 MMsINC code: MMs00187565
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCC1OCCC1)C
InChI:   InChI=1/C20H24N2O4S/c1-27(24,25)22(15-16-6-3-2-4-7-16)18-11-9-17(10-12-18)20(23)21-14-19-8-5-13-26-19/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -3.90749  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698016  Sterimol/B1: 3.1425  Sterimol/B2: 3.36572  Sterimol/B3: 4.6269
  Sterimol/B4: 7.25173  Sterimol/L: 18.6081 
 
 Surface and Volume Properties
  Accessible surface: 643.3  Positive charged surface: 401.229  Negative charged surface: 242.072  Volume: 365.125
  Hydrophobic surface: 522.305  Hydrophilic surface: 120.995
 
 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.