MMsINC Database Search


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MMsINC code: MMs03861415

Type: Ionized
Formula: C₇H₁₃O₈S-

SMILES:

S(=O)(=O)([O-])CC1OC(O)C(O)C(O)C1OC

InChI:

InChI=1/C7H14O8S/c1-14-6-3(2-16(11,12)13)15-7(10)5(9)4(6)8/h3-10H,2H2,1H3,(H,11,12,13)/p-1/t3-,4+,5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3655 kcal/mol

Physical Properties
Molecular Weight: 257.239 g/mol	logS: 0.61016	SlogP: -3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.203095	Sterimol/B1: 2.15695	Sterimol/B2: 2.99398	Sterimol/B3: 3.7849
Sterimol/B4: 7.63449	Sterimol/L: 11.5967

Surface and Volume Properties
Accessible surface: 397.762	Positive charged surface: 229.178	Negative charged surface: 168.584	Volume: 192.25
Hydrophobic surface: 168.859	Hydrophilic surface: 228.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03861414
PUBCHEM-ZINC06793143