MMsINC Database Search


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MMsINC code: MMs03348126

Type: Neutral
Formula: C₁₆H₁₈N₃S+

SMILES:

S\1c2c(N(CC)/C/1=C\c1nc[n+](cc1)CC)cccc2

InChI:

InChI=1/C16H18N3S/c1-3-18-10-9-13(17-12-18)11-16-19(4-2)14-7-5-6-8-15(14)20-16/h5-12H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.341 kcal/mol

Physical Properties
Molecular Weight: 284.407 g/mol	logS: -3.86187	SlogP: 3.586	Reactive groups: 0

Topological Properties
Globularity: 0.0610981	Sterimol/B1: 2.5112	Sterimol/B2: 2.51184	Sterimol/B3: 4.0057
Sterimol/B4: 6.69116	Sterimol/L: 14.9952

Surface and Volume Properties
Accessible surface: 495.666	Positive charged surface: 320.795	Negative charged surface: 174.871	Volume: 279.75
Hydrophobic surface: 359.842	Hydrophilic surface: 135.824

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