MMsINC Database Search


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MMsINC code: MMs03078821

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4126 kcal/mol

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

Topological Properties
Globularity: 0.198321	Sterimol/B1: 3.26417	Sterimol/B2: 3.52863	Sterimol/B3: 4.24883
Sterimol/B4: 5.60179	Sterimol/L: 11.0531

Surface and Volume Properties
Accessible surface: 406.556	Positive charged surface: 262.205	Negative charged surface: 144.351	Volume: 187.875
Hydrophobic surface: 99.1069	Hydrophilic surface: 307.4491

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

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Ions/Tautomers related molecules

MMs03078822
PUBCHEM-ZINC03869698