MMsINC Database Search


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MMsINC code: MMs03278173

Type: Ionized
Formula: C₈H₁₂O₄S₂-2

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])CCSCC

InChI:

InChI=1/C8H14O4S2/c1-2-13-3-4-14-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3506 kcal/mol

Physical Properties
Molecular Weight: 236.312 g/mol	logS: -2.29601	SlogP: -1.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0440388	Sterimol/B1: 2.78271	Sterimol/B2: 3.23591	Sterimol/B3: 4.00218
Sterimol/B4: 4.36931	Sterimol/L: 14.9588

Surface and Volume Properties
Accessible surface: 447.724	Positive charged surface: 230.418	Negative charged surface: 217.306	Volume: 204.375
Hydrophobic surface: 196.508	Hydrophilic surface: 251.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs03278172
PUBCHEM-ZINC05467521