MMsINC Database Search


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

MMsINC code: MMs03078823

Type: Neutral
Formula: C₆H₁₃NO₈S

SMILES:

S(O)(=O)(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(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)=17.8507 kcal/mol

Physical Properties
Molecular Weight: 259.235 g/mol	logS: 1.32957	SlogP: -4.387	Reactive groups: 0

Topological Properties
Globularity: 0.187107	Sterimol/B1: 2.96777	Sterimol/B2: 3.2229	Sterimol/B3: 3.92683
Sterimol/B4: 4.31234	Sterimol/L: 12.5151

Surface and Volume Properties
Accessible surface: 407.885	Positive charged surface: 264.027	Negative charged surface: 143.858	Volume: 188.25
Hydrophobic surface: 97.1293	Hydrophilic surface: 310.7557

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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

MMs03078824
PUBCHEM-ZINC03869699