MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03471015

Type: Neutral
Formula: C₆H₁₃NO₈S

SMILES:

S(OC1NC(CO)C(O)C(O)C1O)(O)(=O)=O

InChI:

InChI=1/C6H13NO8S/c8-1-2-3(9)4(10)5(11)6(7-2)15-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3+,4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.038 kcal/mol

Physical Properties
Molecular Weight: 259.235 g/mol	logS: 1.148	SlogP: -4.387	Reactive groups: 0

Topological Properties
Globularity: 0.250809	Sterimol/B1: 3.07619	Sterimol/B2: 3.31055	Sterimol/B3: 3.58726
Sterimol/B4: 5.82464	Sterimol/L: 9.73613

Surface and Volume Properties
Accessible surface: 400.084	Positive charged surface: 267.334	Negative charged surface: 132.75	Volume: 187.5
Hydrophobic surface: 104.031	Hydrophilic surface: 296.053

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03471016
PUBCHEM-ZINC05975517