MMsINC Database Search


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MMsINC code: MMs03206639

Type: Neutral
Formula: C₅H₈O₄S₂

SMILES:

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

InChI:

InChI=1/C5H8O4S2/c6-4(7)2(10)1-3(11)5(8)9/h2-3,10-11H,1H2,(H,6,7)(H,8,9)/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4104 kcal/mol

Physical Properties
Molecular Weight: 196.247 g/mol	logS: -1.76091	SlogP: 0.1425	Reactive groups: 1

Topological Properties
Globularity: 0.151185	Sterimol/B1: 2.81683	Sterimol/B2: 3.84354	Sterimol/B3: 3.84451
Sterimol/B4: 4.00794	Sterimol/L: 11.2811

Surface and Volume Properties
Accessible surface: 352.784	Positive charged surface: 162.561	Negative charged surface: 190.223	Volume: 151
Hydrophobic surface: 78.3881	Hydrophilic surface: 274.3959

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

MMs03206640
PUBCHEM-ZINC05131758