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MMsINC code: MMs02424370

Type: Tautomer
Formula: C₁₈H₁₇S+

SMILES:

[S+]1(CC(=CC(=C1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H17S/c1-19-13-17(15-8-4-2-5-9-15)12-18(14-19)16-10-6-3-7-11-16/h2-13H,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.035 kcal/mol

Physical Properties
Molecular Weight: 265.4 g/mol	logS: -4.93425	SlogP: 4.3728	Reactive groups: 0

Topological Properties
Globularity: 0.138405	Sterimol/B1: 2.05528	Sterimol/B2: 3.76517	Sterimol/B3: 3.80222
Sterimol/B4: 8.80816	Sterimol/L: 13.9622

Surface and Volume Properties
Accessible surface: 535.048	Positive charged surface: 322.267	Negative charged surface: 212.781	Volume: 279.25
Hydrophobic surface: 489.774	Hydrophilic surface: 45.274

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02424369
NCID-ZINC04984513