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MMsINC code: MMs00769173

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₃S+

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCN(CC1)C(=S)NCCc1ccccc1

InChI:

InChI=1/C20H23Cl2N3S/c21-18-7-6-17(14-19(18)22)15-24-10-12-25(13-11-24)20(26)23-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.918 kcal/mol

Physical Properties
Molecular Weight: 409.405 g/mol	logS: -6.04011	SlogP: 3.07747	Reactive groups: 0

Topological Properties
Globularity: 0.0545674	Sterimol/B1: 3.2866	Sterimol/B2: 4.6476	Sterimol/B3: 5.28772
Sterimol/B4: 6.43289	Sterimol/L: 20.2819

Surface and Volume Properties
Accessible surface: 693.945	Positive charged surface: 384.398	Negative charged surface: 309.546	Volume: 387.875
Hydrophobic surface: 602.336	Hydrophilic surface: 91.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00769174
CHEMBRIDGE-ZINC04398813