MMsINC Database Search


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MMsINC code: MMs01727379

Type: Neutral
Formula: C₄H₆O₄S₂

SMILES:

SC(C(S)C(O)=O)C(O)=O

InChI:

InChI=1/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9997 kcal/mol

Physical Properties
Molecular Weight: 182.22 g/mol	logS: -1.55914	SlogP: -0.2476	Reactive groups: 1

Topological Properties
Globularity: 0.193222	Sterimol/B1: 2.43521	Sterimol/B2: 3.17489	Sterimol/B3: 3.79482
Sterimol/B4: 4.21785	Sterimol/L: 10.1623

Surface and Volume Properties
Accessible surface: 314.791	Positive charged surface: 142.039	Negative charged surface: 172.752	Volume: 135.625
Hydrophobic surface: 55.8064	Hydrophilic surface: 258.9846

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

MMs01727380
FDA-ZINC03831477