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MMsINC code: MMs00656891

Type: Neutral
Formula: C₁₇H₁₈ClN₃OS₂

SMILES:

Clc1cccc(NC(=S)NC(=O)c2sccc2)c1N1CCCCC1

InChI:

InChI=1/C17H18ClN3OS2/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(23)20-16(22)14-8-5-11-24-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.816 kcal/mol

Physical Properties
Molecular Weight: 379.936 g/mol	logS: -6.04088	SlogP: 4.5186	Reactive groups: 0

Topological Properties
Globularity: 0.0665718	Sterimol/B1: 2.55829	Sterimol/B2: 3.27849	Sterimol/B3: 4.10938
Sterimol/B4: 9.21514	Sterimol/L: 16.3937

Surface and Volume Properties
Accessible surface: 592.57	Positive charged surface: 312.11	Negative charged surface: 280.46	Volume: 332.25
Hydrophobic surface: 484.641	Hydrophilic surface: 107.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.