MMsINC Database Search


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MMsINC code: MMs02689781

Type: Neutral
Formula: C₁₁H₁₀OS₂

SMILES:

s1ccc(C)c1C(=O)c1sccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6333 kcal/mol

Physical Properties
Molecular Weight: 222.332 g/mol	logS: -3.39197	SlogP: 3.65744	Reactive groups: 0

Topological Properties
Globularity: 0.0157817	Sterimol/B1: 1.98065	Sterimol/B2: 2.18151	Sterimol/B3: 2.51199
Sterimol/B4: 6.02308	Sterimol/L: 12.1173

Surface and Volume Properties
Accessible surface: 406.672	Positive charged surface: 192.324	Negative charged surface: 214.347	Volume: 202.625
Hydrophobic surface: 387.637	Hydrophilic surface: 19.035

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.