MMsINC Database Search


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MMsINC code: MMs02306907

Type: Neutral
Formula: C₆H₈O₅S

SMILES:

S(C(CC(O)=O)C(O)=O)C(=O)C

InChI:

InChI=1/C6H8O5S/c1-3(7)12-4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.78879 kcal/mol

Physical Properties
Molecular Weight: 192.191 g/mol	logS: -0.85069	SlogP: 0.194	Reactive groups: 0

Topological Properties
Globularity: 0.0994108	Sterimol/B1: 2.55692	Sterimol/B2: 2.64073	Sterimol/B3: 3.24279
Sterimol/B4: 5.8415	Sterimol/L: 10.8826

Surface and Volume Properties
Accessible surface: 359.299	Positive charged surface: 198.973	Negative charged surface: 160.326	Volume: 153.75
Hydrophobic surface: 134.274	Hydrophilic surface: 225.025

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02306908
NCID-ZINC01670900