MMsINC Database Search


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MMsINC code: MMs02390066

Type: Neutral
Formula: C₁₅H₁₇S+

SMILES:

[S+](Cc1ccccc1)(Cc1ccccc1)C

InChI:

InChI=1/C15H17S/c1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0602 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -3.98784	SlogP: 4.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0822247	Sterimol/B1: 2.07967	Sterimol/B2: 2.79313	Sterimol/B3: 3.77414
Sterimol/B4: 5.39527	Sterimol/L: 14.8829

Surface and Volume Properties
Accessible surface: 470.486	Positive charged surface: 281.857	Negative charged surface: 188.628	Volume: 246.125
Hydrophobic surface: 443.259	Hydrophilic surface: 27.227

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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Ions/Tautomers related molecules: no related molecules available.