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ASINEX-ZINC00420962

 MMsINC code: MMs00133462
Type: Neutral
Formula: C12H17N3O4S
SMILES:   S(CC(OC(C)C)=O)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C12H17N3O4S/c1-4-18-11(17)8-5-14-12(15-10(8)13)20-6-9(16)19-7(2)3/h5,7H,4,6H2,1-3H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=21.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -3.71455  SlogP: 1.2792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229742  Sterimol/B1: 1.99244  Sterimol/B2: 3.05814  Sterimol/B3: 3.61655
  Sterimol/B4: 8.11116  Sterimol/L: 17.9324 
 
 Surface and Volume Properties
  Accessible surface: 566.248  Positive charged surface: 397.348  Negative charged surface: 168.901  Volume: 270.375
  Hydrophobic surface: 307.329  Hydrophilic surface: 258.919
 
 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.