MMsINC Database Search


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MMsINC code: MMs03261978

Type: Neutral
Formula: C₁₅H₁₈NS+

SMILES:

S(CCc1cc[n+](cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H18NS/c1-13-3-5-15(6-4-13)17-12-9-14-7-10-16(2)11-8-14/h3-8,10-11H,9,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1166 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -3.32105	SlogP: 3.51349	Reactive groups: 0

Topological Properties
Globularity: 0.0480588	Sterimol/B1: 2.4014	Sterimol/B2: 3.62172	Sterimol/B3: 3.62407
Sterimol/B4: 6.05061	Sterimol/L: 16.6342

Surface and Volume Properties
Accessible surface: 512.1	Positive charged surface: 348.845	Negative charged surface: 163.255	Volume: 259.875
Hydrophobic surface: 419.136	Hydrophilic surface: 92.964

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.