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IFLAB-ZINC01238318

 MMsINC code: MMs01983824
Type: Neutral
Formula: C10H20N2O4S
SMILES:   S1(=O)(=O)CC(NCCN2CCOCC2)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/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.346 g/mol  logS: 0.39568  SlogP: -1.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864516  Sterimol/B1: 2.41956  Sterimol/B2: 3.11197  Sterimol/B3: 4.45497
  Sterimol/B4: 4.82847  Sterimol/L: 14.3373 
 
 Surface and Volume Properties
  Accessible surface: 474.219  Positive charged surface: 354.209  Negative charged surface: 120.009  Volume: 236.75
  Hydrophobic surface: 324.052  Hydrophilic surface: 150.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01983825
IFLAB-ZINC01238318