MMsINC Database Search


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MMsINC code: MMs01818698

Type: Neutral
Formula: C₂₀H₂₀ClN₅OS

SMILES:

Clc1cc(cc(C)c1NC(=O)CSc1nnc(n1CC=C)-c1ncccc1)C

InChI:

InChI=1/C20H20ClN5OS/c1-4-9-26-19(16-7-5-6-8-22-16)24-25-20(26)28-12-17(27)23-18-14(3)10-13(2)11-15(18)21/h4-8,10-11H,1,9,12H2,2-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1895 kcal/mol

Physical Properties
Molecular Weight: 413.933 g/mol	logS: -6.75819	SlogP: 4.79354	Reactive groups: 0

Topological Properties
Globularity: 0.0439725	Sterimol/B1: 3.68471	Sterimol/B2: 4.74663	Sterimol/B3: 4.8515
Sterimol/B4: 5.29022	Sterimol/L: 21.3827

Surface and Volume Properties
Accessible surface: 690.948	Positive charged surface: 378.654	Negative charged surface: 312.294	Volume: 382.75
Hydrophobic surface: 529.882	Hydrophilic surface: 161.066

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.