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MMsINC code: MMs02446370

Type: Neutral
Formula: C₁₆H₁₅S+

SMILES:

[S+]1(C=Cc2c(cccc2)C1c1ccccc1)C

InChI:

InChI=1/C16H15S/c1-17-12-11-13-7-5-6-10-15(13)16(17)14-8-3-2-4-9-14/h2-12,16H,1H3/q+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7781 kcal/mol

Physical Properties
Molecular Weight: 239.362 g/mol	logS: -4.38281	SlogP: 4.1039	Reactive groups: 0

Topological Properties
Globularity: 0.310873	Sterimol/B1: 2.43216	Sterimol/B2: 2.75692	Sterimol/B3: 4.97378
Sterimol/B4: 7.52398	Sterimol/L: 11.8741

Surface and Volume Properties
Accessible surface: 458.171	Positive charged surface: 279.861	Negative charged surface: 178.31	Volume: 250
Hydrophobic surface: 411.144	Hydrophilic surface: 47.027

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

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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Ions/Tautomers related molecules

MMs02446371
NCID-ZINC05181087