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IBS-ZINC00544076

 MMsINC code: MMs01751842
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1cc(nc1NC(=O)C1N(CCC1)C(OCC(C)C)=O)C
InChI:   InChI=1/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.79826  SlogP: 2.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412469  Sterimol/B1: 2.73887  Sterimol/B2: 3.2887  Sterimol/B3: 3.8005
  Sterimol/B4: 7.62586  Sterimol/L: 17.1935 
 
 Surface and Volume Properties
  Accessible surface: 586.743  Positive charged surface: 396.361  Negative charged surface: 190.382  Volume: 292.125
  Hydrophobic surface: 457.555  Hydrophilic surface: 129.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.