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MMsINC code: MMs00265522

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.227 kcal/mol

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

Topological Properties
Globularity: 0.103148	Sterimol/B1: 2.53241	Sterimol/B2: 2.55868	Sterimol/B3: 3.51483
Sterimol/B4: 5.24948	Sterimol/L: 11.8571

Surface and Volume Properties
Accessible surface: 373.337	Positive charged surface: 220.749	Negative charged surface: 152.588	Volume: 163.75
Hydrophobic surface: 143.396	Hydrophilic surface: 229.941

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

MMs00265523
ASINEX-ZINC02216764