MMsINC Database Search


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MMsINC code: MMs00145290

Type: Neutral
Formula: C₁₉H₁₉ClN₄OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2CC)Cc2ccccc2)cc1

InChI:

InChI=1/C19H19ClN4OS/c1-2-24-17(12-14-6-4-3-5-7-14)22-23-19(24)26-13-18(25)21-16-10-8-15(20)9-11-16/h3-11H,2,12-13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.771 kcal/mol

Physical Properties
Molecular Weight: 386.907 g/mol	logS: -6.19321	SlogP: 4.53937	Reactive groups: 0

Topological Properties
Globularity: 0.0516063	Sterimol/B1: 2.27964	Sterimol/B2: 3.61485	Sterimol/B3: 4.55782
Sterimol/B4: 8.38581	Sterimol/L: 20.1883

Surface and Volume Properties
Accessible surface: 662.586	Positive charged surface: 342.166	Negative charged surface: 320.42	Volume: 355.875
Hydrophobic surface: 529.006	Hydrophilic surface: 133.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.