MMsINC Database Search


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MMsINC code: MMs00119245

Type: Neutral
Formula: C₉H₈OS₂

SMILES:

S1C(CSC1=O)c1ccccc1

InChI:

InChI=1/C9H8OS2/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4875 kcal/mol

Physical Properties
Molecular Weight: 196.294 g/mol	logS: -3.93431	SlogP: 3.4232	Reactive groups: 0

Topological Properties
Globularity: 0.124121	Sterimol/B1: 3.2386	Sterimol/B2: 3.39305	Sterimol/B3: 3.78366
Sterimol/B4: 4.33293	Sterimol/L: 11.2799

Surface and Volume Properties
Accessible surface: 364.728	Positive charged surface: 158.025	Negative charged surface: 206.703	Volume: 173.5
Hydrophobic surface: 228.809	Hydrophilic surface: 135.919

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.