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MMsINC code: MMs03085204

Type: Ionized
Formula: C₅H₆O₄S-2

SMILES:

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

InChI:

InChI=1/C5H8O4S/c1-10-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6543 kcal/mol

Physical Properties
Molecular Weight: 162.165 g/mol	logS: -0.97692	SlogP: -2.3921	Reactive groups: 0

Topological Properties
Globularity: 0.142271	Sterimol/B1: 2.60736	Sterimol/B2: 3.06195	Sterimol/B3: 3.21081
Sterimol/B4: 5.19711	Sterimol/L: 9.62406

Surface and Volume Properties
Accessible surface: 316.567	Positive charged surface: 123.893	Negative charged surface: 192.674	Volume: 130
Hydrophobic surface: 113.584	Hydrophilic surface: 202.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03085203
PUBCHEM-ZINC03954647