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MMsINC code: MMs00193178

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(NC(=O)CSc2[nH]nc(n2)CNc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H18ClN5OS/c1-12-2-6-14(7-3-12)20-10-16-22-18(24-23-16)26-11-17(25)21-15-8-4-13(19)5-9-15/h2-9,20H,10-11H2,1H3,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7277 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.20734	SlogP: 4.37582	Reactive groups: 0

Topological Properties
Globularity: 0.0347211	Sterimol/B1: 2.1872	Sterimol/B2: 3.55381	Sterimol/B3: 3.7718
Sterimol/B4: 8.50437	Sterimol/L: 22.5216

Surface and Volume Properties
Accessible surface: 683.732	Positive charged surface: 370.22	Negative charged surface: 313.512	Volume: 346.625
Hydrophobic surface: 495.202	Hydrophilic surface: 188.53

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.