MMsINC Database Search


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MMsINC code: MMs02151746

Type: Neutral
Formula: C₂₁H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)CN1C(=N\C(=C/c2sccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C21H15ClN2OS/c22-17-10-8-15(9-11-17)14-24-20(16-5-2-1-3-6-16)23-19(21(24)25)13-18-7-4-12-26-18/h1-13H,14H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.727 kcal/mol

Physical Properties
Molecular Weight: 378.883 g/mol	logS: -6.70407	SlogP: 5.498	Reactive groups: 0

Topological Properties
Globularity: 0.126727	Sterimol/B1: 2.24214	Sterimol/B2: 3.81993	Sterimol/B3: 4.07964
Sterimol/B4: 9.81034	Sterimol/L: 15.7773

Surface and Volume Properties
Accessible surface: 610.722	Positive charged surface: 280.949	Negative charged surface: 329.773	Volume: 346.5
Hydrophobic surface: 572.001	Hydrophilic surface: 38.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.