MMsINC Database Search


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MMsINC code: MMs02227409

Type: Neutral
Formula: C₁₂H₁₀OS₂

SMILES:

S(C(=S)c1c2c(cccc2)c(O)cc1)C

InChI:

InChI=1/C12H10OS2/c1-15-12(14)10-6-7-11(13)9-5-3-2-4-8(9)10/h2-7,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1725 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -5.50684	SlogP: 3.5839	Reactive groups: 0

Topological Properties
Globularity: 0.0361304	Sterimol/B1: 2.98672	Sterimol/B2: 4.51912	Sterimol/B3: 4.91482
Sterimol/B4: 5.14601	Sterimol/L: 12.1242

Surface and Volume Properties
Accessible surface: 420.117	Positive charged surface: 191.494	Negative charged surface: 219.253	Volume: 219.125
Hydrophobic surface: 287.722	Hydrophilic surface: 132.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.