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IFLAB-ZINC04339991

 MMsINC code: MMs02044151
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-/m1/s1

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Potential Energy
Epot(MMFF94)=56.321 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: 0.0569026  Sterimol/B1: 2.96625  Sterimol/B2: 3.02784  Sterimol/B3: 3.52562
  Sterimol/B4: 5.40585  Sterimol/L: 14.4915 
 
 Surface and Volume Properties
  Accessible surface: 477.479  Positive charged surface: 357.251  Negative charged surface: 120.228  Volume: 236.625
  Hydrophobic surface: 327.558  Hydrophilic surface: 149.921
 
 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


MMs02044152
IFLAB-ZINC04339991