MMsINC Database Search


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MMsINC code: MMs02423556

Type: Neutral
Formula: C₉H₁₃S+

SMILES:

[S+](Cc1ccccc1)(C)C

InChI:

InChI=1/C9H13S/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0175 kcal/mol

Physical Properties
Molecular Weight: 153.269 g/mol	logS: -2.21994	SlogP: 2.3309	Reactive groups: 0

Topological Properties
Globularity: 0.0902323	Sterimol/B1: 2.08184	Sterimol/B2: 2.15105	Sterimol/B3: 3.76253
Sterimol/B4: 5.35211	Sterimol/L: 11.5156

Surface and Volume Properties
Accessible surface: 360.426	Positive charged surface: 233.686	Negative charged surface: 126.739	Volume: 169.5
Hydrophobic surface: 302.88	Hydrophilic surface: 57.546

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.