MMsINC Database Search


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MMsINC code: MMs00013956

Type: Neutral
Formula: C₁₁H₁₀OS₂

SMILES:

s1c(-c2sccc2C)c(cc1C=O)C

InChI:

InChI=1/C11H10OS2/c1-7-3-4-13-10(7)11-8(2)5-9(6-12)14-11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3333 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -3.53633	SlogP: 3.90594	Reactive groups: 1

Topological Properties
Globularity: 0.0735601	Sterimol/B1: 2.23828	Sterimol/B2: 2.54345	Sterimol/B3: 4.07136
Sterimol/B4: 6.45382	Sterimol/L: 12.3191

Surface and Volume Properties
Accessible surface: 409.852	Positive charged surface: 198.609	Negative charged surface: 211.243	Volume: 204.75
Hydrophobic surface: 345.063	Hydrophilic surface: 64.789

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.