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IBS-ZINC00491314

 MMsINC code: MMs01738490
Type: Neutral
Formula: C13H18N2O3S
SMILES:   s1cc(nc1N)C1CC(OC12CC(OCC2)(C)C)=O
InChI:   InChI=1/C13H18N2O3S/c1-12(2)7-13(3-4-17-12)8(5-10(16)18-13)9-6-19-11(14)15-9/h6,8H,3-5,7H2,1-2H3,(H2,14,15)/t8-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.42801  SlogP: 2.0836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195692  Sterimol/B1: 3.51476  Sterimol/B2: 3.91183  Sterimol/B3: 4.24728
  Sterimol/B4: 5.17758  Sterimol/L: 12.4344 
 
 Surface and Volume Properties
  Accessible surface: 461.74  Positive charged surface: 296.546  Negative charged surface: 165.194  Volume: 252.75
  Hydrophobic surface: 283.064  Hydrophilic surface: 178.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.