MMsINC Database Search


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MMsINC code: MMs02161375

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂S

SMILES:

Clc1ccccc1/C(=N\c1ccc(Cl)cc1)/NCCSC(C)(C)C

InChI:

InChI=1/C19H22Cl2N2S/c1-19(2,3)24-13-12-22-18(16-6-4-5-7-17(16)21)23-15-10-8-14(20)9-11-15/h4-11H,12-13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.417 kcal/mol

Physical Properties
Molecular Weight: 381.371 g/mol	logS: -6.89173	SlogP: 6.193	Reactive groups: 0

Topological Properties
Globularity: 0.0775781	Sterimol/B1: 2.56612	Sterimol/B2: 4.15532	Sterimol/B3: 7.06576
Sterimol/B4: 8.32999	Sterimol/L: 14.5636

Surface and Volume Properties
Accessible surface: 640.077	Positive charged surface: 315.14	Negative charged surface: 324.936	Volume: 359.375
Hydrophobic surface: 543.236	Hydrophilic surface: 96.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.