MMsINC Database Search


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MMsINC code: MMs02215587

Type: Neutral
Formula: C₁₆H₁₆S₂

SMILES:

S1CCCSC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16S2/c1-3-8-14(9-4-1)16(17-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5373 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -5.51667	SlogP: 5.0693	Reactive groups: 0

Topological Properties
Globularity: 0.319086	Sterimol/B1: 3.66037	Sterimol/B2: 3.66663	Sterimol/B3: 4.62645
Sterimol/B4: 5.96413	Sterimol/L: 11.9939

Surface and Volume Properties
Accessible surface: 466.334	Positive charged surface: 270.977	Negative charged surface: 195.357	Volume: 266.875
Hydrophobic surface: 422.181	Hydrophilic surface: 44.153

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.