MMsINC Database Search


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MMsINC code: MMs02221011

Type: Neutral
Formula: C₅H₆O₄S₂

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)/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8372 kcal/mol

Physical Properties
Molecular Weight: 194.231 g/mol	logS: -1.42032	SlogP: 0.3303	Reactive groups: 0

Topological Properties
Globularity: 0.295956	Sterimol/B1: 2.38383	Sterimol/B2: 3.60024	Sterimol/B3: 3.60181
Sterimol/B4: 3.64611	Sterimol/L: 8.50195

Surface and Volume Properties
Accessible surface: 323.42	Positive charged surface: 167.706	Negative charged surface: 155.713	Volume: 142
Hydrophobic surface: 77.2628	Hydrophilic surface: 246.1572

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

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Ions/Tautomers related molecules

MMs02221012
NCID-ZINC01557936