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MMsINC code: MMs03206608

Type: Ionized
Formula: C₃H₅NO₅S₃-2

SMILES:

S(SS(=O)(=O)[O-])CC(N)C(=O)[O-]

InChI:

InChI=1/C3H7NO5S3/c4-2(3(5)6)1-10-11-12(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1132 kcal/mol

Physical Properties
Molecular Weight: 231.273 g/mol	logS: -1.83786	SlogP: -2.0948	Reactive groups: 1

Topological Properties
Globularity: 0.114965	Sterimol/B1: 2.54449	Sterimol/B2: 3.44757	Sterimol/B3: 3.49324
Sterimol/B4: 4.33247	Sterimol/L: 11.2311

Surface and Volume Properties
Accessible surface: 355.322	Positive charged surface: 100.982	Negative charged surface: 254.34	Volume: 154.75
Hydrophobic surface: 77.8566	Hydrophilic surface: 277.4654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 5	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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Parent related molecule:

MMs03206607
PUBCHEM-ZINC05131737