MMsINC Database Search


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MMsINC code: MMs03249844

Type: Neutral
Formula: C₁₀H₁₂OS₂

SMILES:

S1Cc2c(CS(=O)C1C)cccc2

InChI:

InChI=1/C10H12OS2/c1-8-12-6-9-4-2-3-5-10(9)7-13(8)11/h2-5,8H,6-7H2,1H3/t8-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4063 kcal/mol

Physical Properties
Molecular Weight: 212.337 g/mol	logS: -2.94131	SlogP: 3.0609	Reactive groups: 0

Topological Properties
Globularity: 0.133822	Sterimol/B1: 2.53027	Sterimol/B2: 3.78923	Sterimol/B3: 4.23928
Sterimol/B4: 4.44257	Sterimol/L: 11.3708

Surface and Volume Properties
Accessible surface: 390.16	Positive charged surface: 226.911	Negative charged surface: 163.249	Volume: 194.875
Hydrophobic surface: 293.943	Hydrophilic surface: 96.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.