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IFLAB-ZINC01238318

 MMsINC code: MMs01983825
Type: Ionized
Formula: C10H21N2O4S+
SMILES:   S1(=O)(=O)CC(NCC[NH+]2CCOCC2)C(O)C1
InChI:   InChI=1/C10H20N2O4S/c13-10-8-17(14,15)7-9(10)11-1-2-12-3-5-16-6-4-12/h9-11,13H,1-8H2/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.354 g/mol  logS: 0.42007  SlogP: -3.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885509  Sterimol/B1: 2.605  Sterimol/B2: 2.99388  Sterimol/B3: 4.70193
  Sterimol/B4: 5.19708  Sterimol/L: 14.5242 
 
 Surface and Volume Properties
  Accessible surface: 481.809  Positive charged surface: 363.975  Negative charged surface: 117.834  Volume: 241.25
  Hydrophobic surface: 306.764  Hydrophilic surface: 175.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01983824
IFLAB-ZINC01238318