MMsINC Database Search


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MMsINC code: MMs02483647

Type: Neutral
Formula: C₁₁H₁₅S+

SMILES:

[S+]1(CCCC1)Cc1ccccc1

InChI:

InChI=1/C11H15S/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8172 kcal/mol

Physical Properties
Molecular Weight: 179.307 g/mol	logS: -2.77232	SlogP: 2.8651	Reactive groups: 0

Topological Properties
Globularity: 0.0806472	Sterimol/B1: 2.87951	Sterimol/B2: 3.31668	Sterimol/B3: 3.45758
Sterimol/B4: 4.24688	Sterimol/L: 12.4259

Surface and Volume Properties
Accessible surface: 394.305	Positive charged surface: 271.832	Negative charged surface: 122.473	Volume: 193.5
Hydrophobic surface: 377.67	Hydrophilic surface: 16.635

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.