MMsINC Database Search


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MMsINC code: MMs00492664

Type: Neutral
Formula: C₁₈H₁₈S₂

SMILES:

s1cccc1-c1cc(cc(c1)C(C)(C)C)-c1sccc1

InChI:

InChI=1/C18H18S2/c1-18(2,3)15-11-13(16-6-4-8-19-16)10-14(12-15)17-7-5-9-20-17/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2104 kcal/mol

Physical Properties
Molecular Weight: 298.474 g/mol	logS: -7.50232	SlogP: 6.4411	Reactive groups: 0

Topological Properties
Globularity: 0.0675492	Sterimol/B1: 2.37521	Sterimol/B2: 4.87402	Sterimol/B3: 6.68102
Sterimol/B4: 8.12656	Sterimol/L: 11.7431

Surface and Volume Properties
Accessible surface: 537.521	Positive charged surface: 247.165	Negative charged surface: 290.356	Volume: 294.375
Hydrophobic surface: 484.978	Hydrophilic surface: 52.543

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.