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MMsINC code: MMs00670791

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₂S

SMILES:

Clc1ccccc1OCc1nnc(SCC(=O)Nc2ncccc2C)n1CC

InChI:

InChI=1/C19H20ClN5O2S/c1-3-25-16(11-27-15-9-5-4-8-14(15)20)23-24-19(25)28-12-17(26)22-18-13(2)7-6-10-21-18/h4-10H,3,11-12H2,1-2H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1387 kcal/mol

Physical Properties
Molecular Weight: 417.921 g/mol	logS: -5.42215	SlogP: 4.49742	Reactive groups: 0

Topological Properties
Globularity: 0.0324044	Sterimol/B1: 2.44133	Sterimol/B2: 2.46437	Sterimol/B3: 5.61607
Sterimol/B4: 7.48585	Sterimol/L: 22.2149

Surface and Volume Properties
Accessible surface: 709.398	Positive charged surface: 403.895	Negative charged surface: 305.503	Volume: 379.5
Hydrophobic surface: 557.648	Hydrophilic surface: 151.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.