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NCID-ZINC01683753

 MMsINC code: MMs02317314
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(NC(CCCCN)C(OC)=O)c1ccccc1
InChI:   InChI=1/C13H20N2O4S/c1-19-13(16)12(9-5-6-10-14)15-20(17,18)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10,14H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=21.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -1.9277  SlogP: 0.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790912  Sterimol/B1: 2.41726  Sterimol/B2: 3.1462  Sterimol/B3: 4.03411
  Sterimol/B4: 8.4747  Sterimol/L: 16.0948 
 
 Surface and Volume Properties
  Accessible surface: 531.529  Positive charged surface: 371.855  Negative charged surface: 159.675  Volume: 278.125
  Hydrophobic surface: 372.152  Hydrophilic surface: 159.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02317315
NCID-ZINC01683753