MMsINC Database Search


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MMsINC code: MMs03942956

Type: Neutral
Formula: C₁₁H₁₇S+

SMILES:

[S+](Cc1ccccc1)(CC)CC

InChI:

InChI=1/C11H17S/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7666 kcal/mol

Physical Properties
Molecular Weight: 181.323 g/mol	logS: -2.87436	SlogP: 3.1111	Reactive groups: 0

Topological Properties
Globularity: 0.123166	Sterimol/B1: 2.09922	Sterimol/B2: 3.24791	Sterimol/B3: 3.47266
Sterimol/B4: 7.07821	Sterimol/L: 11.9436

Surface and Volume Properties
Accessible surface: 417.435	Positive charged surface: 272.001	Negative charged surface: 145.434	Volume: 204.375
Hydrophobic surface: 362.901	Hydrophilic surface: 54.534

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.