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CHEMDIV-ZINC00224472

 MMsINC code: MMs00844293
Type: Neutral
Formula: C13H19N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)N)c1ccc(OC)cc1
InChI:   InChI=1/C13H19N3O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)10-13(14)17/h2-5H,6-10H2,1H3,(H2,14,17)

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Potential Energy
Epot(MMFF94)=81.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.378 g/mol  logS: -1.67411  SlogP: -0.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797589  Sterimol/B1: 2.1677  Sterimol/B2: 3.64509  Sterimol/B3: 4.49806
  Sterimol/B4: 5.92006  Sterimol/L: 17.2899 
 
 Surface and Volume Properties
  Accessible surface: 530.135  Positive charged surface: 376.517  Negative charged surface: 153.618  Volume: 279.875
  Hydrophobic surface: 362.695  Hydrophilic surface: 167.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00844294
CHEMDIV-ZINC00224472