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MMsINC code: MMs03333251

Type: Ionized
Formula: C₁₈H₂₂ClN₄OS₂+

SMILES:

Clc1cc(NC(=S)NC(=O)c2sccc2)ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C18H21ClN4OS2/c1-2-22-7-9-23(10-8-22)15-6-5-13(12-14(15)19)20-18(25)21-17(24)16-4-3-11-26-16/h3-6,11-12H,2,7-10H2,1H3,(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)=96.7033 kcal/mol

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

Topological Properties
Globularity: 0.0217826	Sterimol/B1: 3.04168	Sterimol/B2: 3.64606	Sterimol/B3: 4.17208
Sterimol/B4: 6.15618	Sterimol/L: 22.3785

Surface and Volume Properties
Accessible surface: 673.846	Positive charged surface: 377.388	Negative charged surface: 296.458	Volume: 375.875
Hydrophobic surface: 498.573	Hydrophilic surface: 175.273

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:

MMs03333250
PUBCHEM-ZINC05644292