MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00015201

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3541 kcal/mol

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

Topological Properties
Globularity: 0.166688	Sterimol/B1: 2.66216	Sterimol/B2: 3.59686	Sterimol/B3: 3.94194
Sterimol/B4: 4.42859	Sterimol/L: 10.2403

Surface and Volume Properties
Accessible surface: 322.148	Positive charged surface: 137.062	Negative charged surface: 185.086	Volume: 136.125
Hydrophobic surface: 62.2897	Hydrophilic surface: 259.8583

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00015202
ACROSORGANICS-ZINC03831476