MMsINC Database Search


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MMsINC code: MMs00013715

Type: Neutral
Formula: C₁₀H₁₀S₂

SMILES:

s1ccc(C)c1-c1sccc1C

InChI:

InChI=1/C10H10S2/c1-7-3-5-11-9(7)10-8(2)4-6-12-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2082 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -3.3773	SlogP: 4.09344	Reactive groups: 0

Topological Properties
Globularity: 0.0884919	Sterimol/B1: 2.21923	Sterimol/B2: 2.57092	Sterimol/B3: 3.8136
Sterimol/B4: 5.82798	Sterimol/L: 10.7704

Surface and Volume Properties
Accessible surface: 377.639	Positive charged surface: 175.82	Negative charged surface: 201.82	Volume: 186.25
Hydrophobic surface: 377.639	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.