MMsINC Database Search


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MMsINC code: MMs02422526

Type: Neutral
Formula: C₂₀H₂₅S₂+

SMILES:

[S+](\C(=C(\SCC)/c1ccccc1)\c1ccccc1)(CC)CC

InChI:

InChI=1/C20H25S2/c1-4-21-19(17-13-9-7-10-14-17)20(22(5-2)6-3)18-15-11-8-12-16-18/h7-16H,4-6H2,1-3H3/q+1/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5029 kcal/mol

Physical Properties
Molecular Weight: 329.552 g/mol	logS: -6.59827	SlogP: 5.9236	Reactive groups: 0

Topological Properties
Globularity: 0.299395	Sterimol/B1: 4.26019	Sterimol/B2: 4.40132	Sterimol/B3: 4.45129
Sterimol/B4: 8.04143	Sterimol/L: 13.1057

Surface and Volume Properties
Accessible surface: 564.84	Positive charged surface: 369.724	Negative charged surface: 195.117	Volume: 346.75
Hydrophobic surface: 479.673	Hydrophilic surface: 85.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.