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ASINEX-ZINC01744640

 MMsINC code: MMs00256079
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cc(nc1NC(=O)CCCC)CC(OCC)=O
InChI:   InChI=1/C12H18N2O3S/c1-3-5-6-10(15)14-12-13-9(8-18-12)7-11(16)17-4-2/h8H,3-7H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=27.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -3.22124  SlogP: 2.37737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020543  Sterimol/B1: 2.56204  Sterimol/B2: 3.46083  Sterimol/B3: 3.52218
  Sterimol/B4: 5.4643  Sterimol/L: 18.9127 
 
 Surface and Volume Properties
  Accessible surface: 544.454  Positive charged surface: 381.097  Negative charged surface: 163.356  Volume: 255.875
  Hydrophobic surface: 392.643  Hydrophilic surface: 151.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.