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IBS-ZINC00542568

 MMsINC code: MMs01751327
Type: Neutral
Formula: C13H19N3O3S
SMILES:   s1ccnc1NC(=O)C1N(CCC1)C(OCC(C)C)=O
InChI:   InChI=1/C13H19N3O3S/c1-9(2)8-19-13(18)16-6-3-4-10(16)11(17)15-12-14-5-7-20-12/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,14,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.379 g/mol  logS: -2.48487  SlogP: 2.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505103  Sterimol/B1: 2.95791  Sterimol/B2: 3.48766  Sterimol/B3: 5.39759
  Sterimol/B4: 5.50264  Sterimol/L: 15.9615 
 
 Surface and Volume Properties
  Accessible surface: 555.265  Positive charged surface: 382.043  Negative charged surface: 173.223  Volume: 277.375
  Hydrophobic surface: 421.913  Hydrophilic surface: 133.352
 
 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.