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IFLAB-ZINC02457867

 MMsINC code: MMs01990894
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1OC)c1ccc(N)cc1
InChI:   InChI=1/C18H23N3O4S/c1-24-15-5-8-18(25-2)17(13-15)20-9-11-21(12-10-20)26(22,23)16-6-3-14(19)4-7-16/h3-8,13H,9-12,19H2,1-2H3

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Potential Energy
Epot(MMFF94)=153.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -2.99067  SlogP: 1.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100631  Sterimol/B1: 2.50223  Sterimol/B2: 3.59075  Sterimol/B3: 3.6972
  Sterimol/B4: 9.16292  Sterimol/L: 14.2149 
 
 Surface and Volume Properties
  Accessible surface: 616.836  Positive charged surface: 450.465  Negative charged surface: 166.372  Volume: 346.125
  Hydrophobic surface: 474.726  Hydrophilic surface: 142.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.