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MMsINC code: MMs03471012

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)=43.153 kcal/mol

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

Topological Properties
Globularity: 0.255651	Sterimol/B1: 3.04363	Sterimol/B2: 3.31826	Sterimol/B3: 3.87011
Sterimol/B4: 5.87131	Sterimol/L: 9.83146

Surface and Volume Properties
Accessible surface: 401.988	Positive charged surface: 267.044	Negative charged surface: 134.944	Volume: 186.25
Hydrophobic surface: 102.577	Hydrophilic surface: 299.411

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

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Ions/Tautomers related molecules

MMs03471013
PUBCHEM-ZINC05975515