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MMsINC code: MMs03206605

Type: Neutral
Formula: C₅H₉NO₄S₂

SMILES:

S(SCC(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C5H9NO4S2/c6-3(5(9)10)1-11-12-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7702 kcal/mol

Physical Properties
Molecular Weight: 211.262 g/mol	logS: -1.36926	SlogP: -0.1357	Reactive groups: 1

Topological Properties
Globularity: 0.0861739	Sterimol/B1: 2.49714	Sterimol/B2: 3.32037	Sterimol/B3: 3.36169
Sterimol/B4: 4.3843	Sterimol/L: 12.6493

Surface and Volume Properties
Accessible surface: 376.507	Positive charged surface: 218.713	Negative charged surface: 157.794	Volume: 167.375
Hydrophobic surface: 88.2634	Hydrophilic surface: 288.2436

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03206606
PUBCHEM-ZINC05131736