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PUBCHEM-ZINC05592173

 MMsINC code: MMs03316337
Type: Neutral
Formula: C12H17N3O4S
SMILES:   s1cc(nc1NC(=O)N1CCOCC1)CC(OCC)=O
InChI:   InChI=1/C12H17N3O4S/c1-2-19-10(16)7-9-8-20-11(13-9)14-12(17)15-3-5-18-6-4-15/h8H,2-7H2,1H3,(H,13,14,17)

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Potential Energy
Epot(MMFF94)=42.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -2.00838  SlogP: 1.11277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337818  Sterimol/B1: 2.93635  Sterimol/B2: 3.21234  Sterimol/B3: 3.5634
  Sterimol/B4: 6.75925  Sterimol/L: 17.5981 
 
 Surface and Volume Properties
  Accessible surface: 543.22  Positive charged surface: 399.702  Negative charged surface: 143.517  Volume: 265.25
  Hydrophobic surface: 411.06  Hydrophilic surface: 132.16
 
 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.