MMsINC Database Search


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MMsINC code: MMs02194041

Type: Neutral
Formula: C₁₈H₁₆ClN₂S+

SMILES:

Clc1ccc(cc1)-c1[n+](c2SCCn2c1C)-c1ccccc1

InChI:

InChI=1/C18H16ClN2S/c1-13-17(14-7-9-15(19)10-8-14)21(16-5-3-2-4-6-16)18-20(13)11-12-22-18/h2-10H,11-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1736 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -6.79143	SlogP: 4.76572	Reactive groups: 0

Topological Properties
Globularity: 0.121694	Sterimol/B1: 2.60819	Sterimol/B2: 2.91978	Sterimol/B3: 3.93662
Sterimol/B4: 8.71147	Sterimol/L: 13.7644

Surface and Volume Properties
Accessible surface: 545.619	Positive charged surface: 307.742	Negative charged surface: 237.878	Volume: 307.375
Hydrophobic surface: 487.936	Hydrophilic surface: 57.683

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.