MMsINC Database Search


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MMsINC code: MMs03244880

Type: Neutral
Formula: C₁₅H₁₉N₂S+

SMILES:

S(CC[n+]1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C15H19N2S/c1-16(2)14-8-10-17(11-9-14)12-13-18-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7391 kcal/mol

Physical Properties
Molecular Weight: 259.397 g/mol	logS: -2.73951	SlogP: 3.0988	Reactive groups: 0

Topological Properties
Globularity: 0.06987	Sterimol/B1: 2.36032	Sterimol/B2: 3.55393	Sterimol/B3: 4.89981
Sterimol/B4: 4.98832	Sterimol/L: 16.862

Surface and Volume Properties
Accessible surface: 522.26	Positive charged surface: 375.782	Negative charged surface: 146.478	Volume: 271.125
Hydrophobic surface: 456.019	Hydrophilic surface: 66.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.