MMsINC Database Search


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MMsINC code: MMs01743501

Type: Neutral
Formula: C₁₈H₁₆ClN₂S+

SMILES:

Clc1ccc(cc1)-c1n2CCCSc2[n+](c1)-c1ccccc1

InChI:

InChI=1/C18H16ClN2S/c19-15-9-7-14(8-10-15)17-13-21(16-5-2-1-3-6-16)18-20(17)11-4-12-22-18/h1-3,5-10,13H,4,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4373 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -6.67981	SlogP: 4.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0508073	Sterimol/B1: 2.94805	Sterimol/B2: 3.48504	Sterimol/B3: 3.79096
Sterimol/B4: 7.54733	Sterimol/L: 16.3572

Surface and Volume Properties
Accessible surface: 547.507	Positive charged surface: 302.291	Negative charged surface: 245.215	Volume: 305.375
Hydrophobic surface: 492.981	Hydrophilic surface: 54.526

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.