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MMsINC code: MMs03471016

Type: Ionized
Formula: C₆H₁₂NO₈S-

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)/p-1/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)=17.1733 kcal/mol

Physical Properties
Molecular Weight: 258.227 g/mol	logS: 1.07648	SlogP: -4.1639	Reactive groups: 0

Topological Properties
Globularity: 0.199692	Sterimol/B1: 3.2055	Sterimol/B2: 3.26823	Sterimol/B3: 3.4862
Sterimol/B4: 5.43093	Sterimol/L: 10.2569

Surface and Volume Properties
Accessible surface: 386.231	Positive charged surface: 204.395	Negative charged surface: 181.836	Volume: 182.625
Hydrophobic surface: 118.581	Hydrophilic surface: 267.65

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Parent related molecule:

MMs03471015
PUBCHEM-ZINC05975517