MMsINC Database Search


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MMsINC code: MMs02501652

Type: Neutral
Formula: C₈H₈OS₃

SMILES:

S1SS(=O)Cc2c(C1)cccc2

InChI:

InChI=1/C8H8OS3/c9-12-6-8-4-2-1-3-7(8)5-10-11-12/h1-4H,5-6H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7183 kcal/mol

Physical Properties
Molecular Weight: 216.349 g/mol	logS: -3.94909	SlogP: 3.2781	Reactive groups: 1

Topological Properties
Globularity: 0.115057	Sterimol/B1: 3.01995	Sterimol/B2: 3.11104	Sterimol/B3: 4.1638
Sterimol/B4: 4.21871	Sterimol/L: 10.4816

Surface and Volume Properties
Accessible surface: 361.324	Positive charged surface: 164.92	Negative charged surface: 196.404	Volume: 179
Hydrophobic surface: 251.957	Hydrophilic surface: 109.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.