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MMsINC code: MMs02221012

Type: Ionized
Formula: C₅H₄O₄S₂-2

SMILES:

S1CSC(C(=O)[O-])C1C(=O)[O-]

InChI:

InChI=1/C5H6O4S2/c6-4(7)2-3(5(8)9)11-1-10-2/h2-3H,1H2,(H,6,7)(H,8,9)/p-2/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7663 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -1.94122	SlogP: -2.3391	Reactive groups: 0

Topological Properties
Globularity: 0.275713	Sterimol/B1: 3.12333	Sterimol/B2: 3.27492	Sterimol/B3: 3.52506
Sterimol/B4: 5.53531	Sterimol/L: 8.73243

Surface and Volume Properties
Accessible surface: 310.133	Positive charged surface: 108.27	Negative charged surface: 201.863	Volume: 138.25
Hydrophobic surface: 69.0476	Hydrophilic surface: 241.0854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02221011
NCID-ZINC01557936