MMsINC Database Search


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MMsINC code: MMs03543965

Type: Neutral
Formula: C₁₈H₁₈S

SMILES:

S(C\C=C/c1ccccc1)C\C=C/c1ccccc1

InChI:

InChI=1/C18H18S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h1-14H,15-16H2/b13-7-,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2248 kcal/mol

Physical Properties
Molecular Weight: 266.408 g/mol	logS: -5.12986	SlogP: 5.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0671549	Sterimol/B1: 2.33156	Sterimol/B2: 2.70571	Sterimol/B3: 4.48006
Sterimol/B4: 5.75856	Sterimol/L: 15.5916

Surface and Volume Properties
Accessible surface: 529.328	Positive charged surface: 301.088	Negative charged surface: 228.239	Volume: 282.25
Hydrophobic surface: 476.346	Hydrophilic surface: 52.982

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.