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MMsINC code: MMs03041539

Type: Ionized
Formula: C₂₀H₂₃ClN₂S+2

SMILES:

Clc1ccccc1C([NH+]1CCC[NH2+]CC1)c1c2c(sc1)cccc2

InChI:

InChI=1/C20H21ClN2S/c21-18-8-3-1-7-16(18)20(23-12-5-10-22-11-13-23)17-14-24-19-9-4-2-6-15(17)19/h1-4,6-9,14,20,22H,5,10-13H2/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0367 kcal/mol

Physical Properties
Molecular Weight: 358.937 g/mol	logS: -5.32772	SlogP: 2.5916	Reactive groups: 0

Topological Properties
Globularity: 0.333004	Sterimol/B1: 2.55596	Sterimol/B2: 2.98347	Sterimol/B3: 6.88466
Sterimol/B4: 8.68185	Sterimol/L: 12.2143

Surface and Volume Properties
Accessible surface: 569.921	Positive charged surface: 349.012	Negative charged surface: 219.197	Volume: 351.5
Hydrophobic surface: 513.365	Hydrophilic surface: 56.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03041538
PUBCHEM-ZINC03686239