MMsINC Database Search


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MMsINC code: MMs00383730

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccccc1-n1c(nnc1SCC(=O)NCC(C)C)-c1ccncc1

InChI:

InChI=1/C19H20ClN5OS/c1-13(2)11-22-17(26)12-27-19-24-23-18(14-7-9-21-10-8-14)25(19)16-6-4-3-5-15(16)20/h3-10,13H,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2307 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.38952	SlogP: 3.847	Reactive groups: 0

Topological Properties
Globularity: 0.035368	Sterimol/B1: 2.62942	Sterimol/B2: 4.37603	Sterimol/B3: 5.78486
Sterimol/B4: 7.19456	Sterimol/L: 19.2601

Surface and Volume Properties
Accessible surface: 664.755	Positive charged surface: 399.434	Negative charged surface: 265.321	Volume: 368.5
Hydrophobic surface: 501.235	Hydrophilic surface: 163.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.