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MMsINC code: MMs00828938

Type: Neutral
Formula: C₁₈H₂₁ClN₄OS₂

SMILES:

Clc1cccc(NC(=S)NC(=O)c2sccc2)c1N1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.545 kcal/mol

Physical Properties
Molecular Weight: 408.978 g/mol	logS: -5.66067	SlogP: 3.6702	Reactive groups: 0

Topological Properties
Globularity: 0.071737	Sterimol/B1: 2.43923	Sterimol/B2: 2.52505	Sterimol/B3: 4.72925
Sterimol/B4: 10.4698	Sterimol/L: 16.6018

Surface and Volume Properties
Accessible surface: 641.061	Positive charged surface: 361.473	Negative charged surface: 279.588	Volume: 364
Hydrophobic surface: 509.264	Hydrophilic surface: 131.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00828939
CHEMBRIDGE-ZINC05027986