MMsINC Database Search


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MMsINC code: MMs03541424

Type: Ionized
Formula: C₁₄H₁₂O₄S₄-2

SMILES:

S(=O)([O-])c1ccccc1CSSCc1ccccc1S(=O)[O-]

InChI:

InChI=1/C14H14O4S4/c15-21(16)13-7-3-1-5-11(13)9-19-20-10-12-6-2-4-8-14(12)22(17)18/h1-8H,9-10H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5934 kcal/mol

Physical Properties
Molecular Weight: 372.51 g/mol	logS: -5.76416	SlogP: 3.777	Reactive groups: 1

Topological Properties
Globularity: 0.0589145	Sterimol/B1: 2.74014	Sterimol/B2: 2.87625	Sterimol/B3: 4.54496
Sterimol/B4: 6.65728	Sterimol/L: 15.1904

Surface and Volume Properties
Accessible surface: 560.625	Positive charged surface: 243.151	Negative charged surface: 317.474	Volume: 304.75
Hydrophobic surface: 356.866	Hydrophilic surface: 203.759

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

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:

MMs03541423
PUBCHEM-ZINC06095343