MMsINC Database Search


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MMsINC code: MMs02246649

Type: Ionized
Formula: C₆H₁₁O₅S-

SMILES:

S(=O)(=O)([O-])CC(OCC(C)C)=O

InChI:

InChI=1/C6H12O5S/c1-5(2)3-11-6(7)4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.657789 kcal/mol

Physical Properties
Molecular Weight: 195.215 g/mol	logS: -0.82153	SlogP: -0.2692	Reactive groups: 1

Topological Properties
Globularity: 0.0696798	Sterimol/B1: 2.48202	Sterimol/B2: 2.82836	Sterimol/B3: 3.49627
Sterimol/B4: 4.33383	Sterimol/L: 12.6047

Surface and Volume Properties
Accessible surface: 382.385	Positive charged surface: 208.716	Negative charged surface: 173.669	Volume: 161.375
Hydrophobic surface: 193.037	Hydrophilic surface: 189.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs02246648
NCID-ZINC01592075