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IBS-ZINC06760818

 MMsINC code: MMs01971466
Type: Neutral
Formula: C16H20N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCCOC)-c1ccc(OC)cc1
InChI:   InChI=1/C16H20N2O3S/c1-11-14(15(19)17-9-4-10-20-2)22-16(18-11)12-5-7-13(21-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=55.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.9474  SlogP: 2.89342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00871899  Sterimol/B1: 2.10314  Sterimol/B2: 2.37711  Sterimol/B3: 2.51191
  Sterimol/B4: 8.67541  Sterimol/L: 19.943 
 
 Surface and Volume Properties
  Accessible surface: 607.759  Positive charged surface: 439.515  Negative charged surface: 168.244  Volume: 308.125
  Hydrophobic surface: 536.719  Hydrophilic surface: 71.04
 
 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.