MMsINC Database Search


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MMsINC code: MMs03201891

Type: Ionized
Formula: C₅H₁₁O₄S₃-

SMILES:

S(=O)(=O)([O-])CCOCC(S)CS

InChI:

InChI=1/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.814 kcal/mol

Physical Properties
Molecular Weight: 231.337 g/mol	logS: -1.80217	SlogP: -0.2236	Reactive groups: 1

Topological Properties
Globularity: 0.0709266	Sterimol/B1: 3.07524	Sterimol/B2: 3.33262	Sterimol/B3: 3.38017
Sterimol/B4: 4.4211	Sterimol/L: 13.1238

Surface and Volume Properties
Accessible surface: 411.989	Positive charged surface: 186.112	Negative charged surface: 225.877	Volume: 180.75
Hydrophobic surface: 185.314	Hydrophilic surface: 226.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03201890
PUBCHEM-ZINC05113730