MMsINC Database Search


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MMsINC code: MMs00785826

Type: Ionized
Formula: C₂₀H₂₁ClN₃OS+

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1N1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C20H20ClN3OS/c1-23-10-12-24(13-11-23)16-8-4-3-7-15(16)22-20(25)19-18(21)14-6-2-5-9-17(14)26-19/h2-9H,10-13H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.89 kcal/mol

Physical Properties
Molecular Weight: 386.927 g/mol	logS: -5.69226	SlogP: 3.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0597799	Sterimol/B1: 2.0653	Sterimol/B2: 3.59951	Sterimol/B3: 3.60101
Sterimol/B4: 10.4947	Sterimol/L: 16.1855

Surface and Volume Properties
Accessible surface: 602.029	Positive charged surface: 374.048	Negative charged surface: 223.095	Volume: 362.75
Hydrophobic surface: 518	Hydrophilic surface: 84.029

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

search links for this molecule:

Parent related molecule:

MMs00785825
CHEMBRIDGE-ZINC04757840