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NCID-ZINC01726060

 MMsINC code: MMs02349781
Type: Neutral
Formula: C13H21N3O4S
SMILES:   S(=O)(=O)(NC(=O)NCCCOC(C)C)c1ccc(N)cc1
InChI:   InChI=1/C13H21N3O4S/c1-10(2)20-9-3-8-15-13(17)16-21(18,19)12-6-4-11(14)5-7-12/h4-7,10H,3,8-9,14H2,1-2H3,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=-22.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.394 g/mol  logS: -2.37099  SlogP: 1.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535735  Sterimol/B1: 2.58686  Sterimol/B2: 4.3794  Sterimol/B3: 4.97555
  Sterimol/B4: 5.01611  Sterimol/L: 16.9572 
 
 Surface and Volume Properties
  Accessible surface: 588.759  Positive charged surface: 386.554  Negative charged surface: 202.205  Volume: 287.625
  Hydrophobic surface: 352.414  Hydrophilic surface: 236.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.