MMsINC Database Search


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MMsINC code: MMs00240400

Type: Neutral
Formula: C₂₀H₂₀ClN₃OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc(nc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C20H20ClN3OS/c1-20(2,3)19-23-15-10-6-4-8-13(15)18(24-19)26-12-17(25)22-16-11-7-5-9-14(16)21/h4-11H,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6183 kcal/mol

Physical Properties
Molecular Weight: 385.919 g/mol	logS: -6.7954	SlogP: 5.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0333888	Sterimol/B1: 2.37747	Sterimol/B2: 2.73852	Sterimol/B3: 4.86436
Sterimol/B4: 9.38345	Sterimol/L: 17.5934

Surface and Volume Properties
Accessible surface: 652.506	Positive charged surface: 348.434	Negative charged surface: 298.537	Volume: 359.375
Hydrophobic surface: 517.819	Hydrophilic surface: 134.687

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.