MMsINC Database Search


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MMsINC code: MMs01739721

Type: Neutral
Formula: C₁₈H₁₇N₂OS+

SMILES:

S1CCn2cc([n+](c12)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H17N2OS/c1-21-16-9-7-14(8-10-16)17-13-19-11-12-22-18(19)20(17)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.634 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.79413	SlogP: 3.8125	Reactive groups: 0

Topological Properties
Globularity: 0.0654407	Sterimol/B1: 3.27685	Sterimol/B2: 3.59284	Sterimol/B3: 3.67114
Sterimol/B4: 7.90705	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 544.665	Positive charged surface: 378.698	Negative charged surface: 165.967	Volume: 297.125
Hydrophobic surface: 459.694	Hydrophilic surface: 84.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.