MMsINC Database Search


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MMsINC code: MMs01775727

Type: Neutral
Formula: C₁₈H₁₉N₂S+

SMILES:

s1c2c([n+](CC)c1CC(Nc1ccccc1)=C)cccc2

InChI:

InChI=1/C18H19N2S/c1-3-20-16-11-7-8-12-17(16)21-18(20)13-14(2)19-15-9-5-4-6-10-15/h4-12,19H,2-3,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3553 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -4.28625	SlogP: 4.64337	Reactive groups: 1

Topological Properties
Globularity: 0.0949291	Sterimol/B1: 2.30427	Sterimol/B2: 2.55093	Sterimol/B3: 5.50576
Sterimol/B4: 7.9041	Sterimol/L: 15.5184

Surface and Volume Properties
Accessible surface: 537.391	Positive charged surface: 309.396	Negative charged surface: 227.995	Volume: 300.75
Hydrophobic surface: 460.085	Hydrophilic surface: 77.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.