MMsINC Database Search


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MMsINC code: MMs01468097

Type: Neutral
Formula: C₂₀H₁₉ClN₄OS

SMILES:

Clc1ccccc1CNC(=O)CSc1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C20H19ClN4OS/c1-2-12-25-19(15-8-4-3-5-9-15)23-24-20(25)27-14-18(26)22-13-16-10-6-7-11-17(16)21/h2-11H,1,12-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.859 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -7.35718	SlogP: 4.7258	Reactive groups: 0

Topological Properties
Globularity: 0.029744	Sterimol/B1: 2.097	Sterimol/B2: 3.98914	Sterimol/B3: 4.2229
Sterimol/B4: 8.77583	Sterimol/L: 20.8477

Surface and Volume Properties
Accessible surface: 675.007	Positive charged surface: 350.462	Negative charged surface: 324.545	Volume: 368.875
Hydrophobic surface: 511.075	Hydrophilic surface: 163.932

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.