MMsINC Database Search


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MMsINC code: MMs02281153

Type: Neutral
Formula: C₁₂H₁₀O₂S₄

SMILES:

s1c(ccc1SC)C(=O)C(=O)c1sc(SC)cc1

InChI:

InChI=1/C12H10O2S4/c1-15-9-5-3-7(17-9)11(13)12(14)8-4-6-10(16-2)18-8/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3553 kcal/mol

Physical Properties
Molecular Weight: 314.474 g/mol	logS: -6.0677	SlogP: 4.319	Reactive groups: 1

Topological Properties
Globularity: 0.00660421	Sterimol/B1: 2.37518	Sterimol/B2: 2.37577	Sterimol/B3: 3.25159
Sterimol/B4: 5.86917	Sterimol/L: 16.6752

Surface and Volume Properties
Accessible surface: 507.863	Positive charged surface: 214.866	Negative charged surface: 292.997	Volume: 260.75
Hydrophobic surface: 363.612	Hydrophilic surface: 144.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.