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MMsINC code: MMs03057579

Type: Ionized
Formula: C₁₅H₁₇Cl₂N₂S+

SMILES:

Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1sccc1

InChI:

InChI=1/C15H16Cl2N2S/c16-11-3-4-12(13(17)10-11)15(14-2-1-9-20-14)19-7-5-18-6-8-19/h1-4,9-10,15,18H,5-8H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3342 kcal/mol

Physical Properties
Molecular Weight: 328.287 g/mol	logS: -4.19087	SlogP: 2.7279	Reactive groups: 0

Topological Properties
Globularity: 0.226976	Sterimol/B1: 2.45438	Sterimol/B2: 3.92067	Sterimol/B3: 4.79658
Sterimol/B4: 8.9763	Sterimol/L: 13.2447

Surface and Volume Properties
Accessible surface: 522.086	Positive charged surface: 277.819	Negative charged surface: 244.267	Volume: 298.75
Hydrophobic surface: 480.616	Hydrophilic surface: 41.47

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

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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Parent related molecule:

MMs03057578
PUBCHEM-ZINC03724777