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CHEMDIV-ZINC06798912

 MMsINC code: MMs01027285
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(c1c2c([nH]c1C(=O)NCC1OCCC1)cc(OC)cc2)c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O3S/c1-14-5-8-17(9-6-14)28-21-18-10-7-15(26-2)12-19(18)24-20(21)22(25)23-13-16-4-3-11-27-16/h5-10,12,16,24H,3-4,11,13H2,1-2H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.03841  SlogP: 4.54492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104147  Sterimol/B1: 2.4184  Sterimol/B2: 2.49888  Sterimol/B3: 6.35932
  Sterimol/B4: 11.6204  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 689.883  Positive charged surface: 464.26  Negative charged surface: 222.763  Volume: 378.875
  Hydrophobic surface: 619.951  Hydrophilic surface: 69.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.