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IBS-ZINC06759205

 MMsINC code: MMs01969377
Type: Neutral
Formula: C17H22N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCC(C)C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H22N2O3S/c1-10(2)9-18-16(20)15-11(3)19-17(23-15)12-6-7-13(21-4)14(8-12)22-5/h6-8,10H,9H2,1-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=70.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.44 g/mol  logS: -4.38412  SlogP: 3.52152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171642  Sterimol/B1: 2.11092  Sterimol/B2: 2.89954  Sterimol/B3: 3.2742
  Sterimol/B4: 8.76791  Sterimol/L: 17.9003 
 
 Surface and Volume Properties
  Accessible surface: 620.517  Positive charged surface: 445.707  Negative charged surface: 174.81  Volume: 322.625
  Hydrophobic surface: 516.143  Hydrophilic surface: 104.374
 
 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.