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MMsINC code: MMs00828939

Type: Ionized
Formula: C₁₈H₂₂ClN₄OS₂+

SMILES:

Clc1cccc(NC(=S)NC(=O)c2sccc2)c1N1CC[NH+](CC1)CC

InChI:

InChI=1/C18H21ClN4OS2/c1-2-22-8-10-23(11-9-22)16-13(19)5-3-6-14(16)20-18(25)21-17(24)15-7-4-12-26-15/h3-7,12H,2,8-11H2,1H3,(H2,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.125 kcal/mol

Physical Properties
Molecular Weight: 409.986 g/mol	logS: -5.63628	SlogP: 2.2531	Reactive groups: 0

Topological Properties
Globularity: 0.0724645	Sterimol/B1: 2.95563	Sterimol/B2: 3.17016	Sterimol/B3: 4.44694
Sterimol/B4: 9.42459	Sterimol/L: 16.5084

Surface and Volume Properties
Accessible surface: 643.251	Positive charged surface: 354.792	Negative charged surface: 288.459	Volume: 374.5
Hydrophobic surface: 489.361	Hydrophilic surface: 153.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00828938
CHEMBRIDGE-ZINC05027986