MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00227282

Type: Neutral
Formula: C₂₀H₁₆ClN₃OS

SMILES:

Clc1cc(NC(=O)CSc2nc3c(cc2C#N)cc(cc3)C)c(cc1)C

InChI:

InChI=1/C20H16ClN3OS/c1-12-3-6-17-14(7-12)8-15(10-22)20(24-17)26-11-19(25)23-18-9-16(21)5-4-13(18)2/h3-9H,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8183 kcal/mol

Physical Properties
Molecular Weight: 381.887 g/mol	logS: -7.02212	SlogP: 5.10752	Reactive groups: 0

Topological Properties
Globularity: 0.01245	Sterimol/B1: 2.99935	Sterimol/B2: 3.04152	Sterimol/B3: 3.11664
Sterimol/B4: 8.52898	Sterimol/L: 19.2032

Surface and Volume Properties
Accessible surface: 650.023	Positive charged surface: 322.9	Negative charged surface: 322.088	Volume: 349.5
Hydrophobic surface: 500.029	Hydrophilic surface: 149.994

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.