MMsINC Database Search


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MMsINC code: MMs03189929

Type: Neutral
Formula: C₁₂H₁₇S+

SMILES:

[S+]1(CCCC1)C(C)c1ccccc1

InChI:

InChI=1/C12H17S/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1557 kcal/mol

Physical Properties
Molecular Weight: 193.334 g/mol	logS: -3.09953	SlogP: 3.2552	Reactive groups: 0

Topological Properties
Globularity: 0.155622	Sterimol/B1: 1.969	Sterimol/B2: 3.30155	Sterimol/B3: 4.01593
Sterimol/B4: 6.38747	Sterimol/L: 12.2787

Surface and Volume Properties
Accessible surface: 411.712	Positive charged surface: 288.072	Negative charged surface: 123.641	Volume: 210.625
Hydrophobic surface: 380.601	Hydrophilic surface: 31.111

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: no related molecules available.