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MMsINC code: MMs00287508

Type: Neutral
Formula: C₆H₁₁NO₅S

SMILES:

S1(=O)(=O)CC(NCC(O)=O)C(O)C1

InChI:

InChI=1/C6H11NO5S/c8-5-3-13(11,12)2-4(5)7-1-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4362 kcal/mol

Physical Properties
Molecular Weight: 209.222 g/mol	logS: 0.58921	SlogP: -2.1815	Reactive groups: 0

Topological Properties
Globularity: 0.116844	Sterimol/B1: 2.40111	Sterimol/B2: 2.8798	Sterimol/B3: 3.29496
Sterimol/B4: 5.59345	Sterimol/L: 11.6646

Surface and Volume Properties
Accessible surface: 372.979	Positive charged surface: 222.767	Negative charged surface: 150.212	Volume: 163.5
Hydrophobic surface: 142.088	Hydrophilic surface: 230.891

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules

MMs00287509
ASINEX-ZINC03163158