MMsINC Database Search


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MMsINC code: MMs03524051

Type: Neutral
Formula: C₁₆H₁₈S₂

SMILES:

S(Sc1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H18S2/c1-11-5-7-15(9-13(11)3)17-18-16-8-6-12(2)14(4)10-16/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0999 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -7.22962	SlogP: 5.71968	Reactive groups: 1

Topological Properties
Globularity: 0.121028	Sterimol/B1: 2.25034	Sterimol/B2: 2.63425	Sterimol/B3: 5.07733
Sterimol/B4: 6.5517	Sterimol/L: 14.7757

Surface and Volume Properties
Accessible surface: 519.008	Positive charged surface: 270.269	Negative charged surface: 248.739	Volume: 279.75
Hydrophobic surface: 519.008	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.