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PUBCHEM-ZINC06257690

 MMsINC code: MMs03643328
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1c2c(nc1C(N(O)Cc1ccccc1)C1OC(OC1)(C)C)cccc2
InChI:   InChI=1/C20H22N2O3S/c1-20(2)24-13-16(25-20)18(22(23)12-14-8-4-3-5-9-14)19-21-15-10-6-7-11-17(15)26-19/h3-11,16,18,23H,12-13H2,1-2H3/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.3581  SlogP: 4.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14053  Sterimol/B1: 2.23744  Sterimol/B2: 4.21034  Sterimol/B3: 5.31253
  Sterimol/B4: 9.74548  Sterimol/L: 14.4893 
 
 Surface and Volume Properties
  Accessible surface: 625.719  Positive charged surface: 378.303  Negative charged surface: 247.416  Volume: 350.25
  Hydrophobic surface: 528.293  Hydrophilic surface: 97.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.