MMsINC Database Search


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MMsINC code: MMs02509312

Type: Ionized
Formula: C₇H₁₃O₈S-

SMILES:

S(=O)(=O)([O-])CC1OC(OC)C(O)C(O)C1O

InChI:

InChI=1/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/p-1/t3-,4+,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1245 kcal/mol

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

Topological Properties
Globularity: 0.211737	Sterimol/B1: 2.12522	Sterimol/B2: 3.11648	Sterimol/B3: 3.21696
Sterimol/B4: 7.52399	Sterimol/L: 11.0148

Surface and Volume Properties
Accessible surface: 396.903	Positive charged surface: 230.464	Negative charged surface: 166.44	Volume: 193.125
Hydrophobic surface: 175.454	Hydrophilic surface: 221.449

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:

MMs02509311
NCID-ZINC05883035