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IBS-ZINC06760428

 MMsINC code: MMs01970968
Type: Neutral
Formula: C19H26N2O4S
SMILES:   s1c(nc(C)c1C(=O)NCCCOC(C)C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H26N2O4S/c1-12(2)25-10-6-9-20-18(22)17-13(3)21-19(26-17)14-7-8-15(23-4)16(11-14)24-5/h7-8,11-12H,6,9-10H2,1-5H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=75.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.6522  SlogP: 3.68062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144084  Sterimol/B1: 1.97219  Sterimol/B2: 3.3155  Sterimol/B3: 3.3572
  Sterimol/B4: 9.7007  Sterimol/L: 21.0955 
 
 Surface and Volume Properties
  Accessible surface: 711.551  Positive charged surface: 522.927  Negative charged surface: 188.624  Volume: 367.625
  Hydrophobic surface: 594.476  Hydrophilic surface: 117.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.