MMsINC Database Search


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

MMsINC code: MMs00902444

Type: Neutral
Formula: C₂₀H₁₆ClN₃OS

SMILES:

Clc1ccc(Oc2ccc(Nc3ncnc4sc(C)c(c34)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.517 kcal/mol

Physical Properties
Molecular Weight: 381.887 g/mol	logS: -7.47511	SlogP: 6.49744	Reactive groups: 0

Topological Properties
Globularity: 0.0603634	Sterimol/B1: 2.29623	Sterimol/B2: 3.87652	Sterimol/B3: 4.85818
Sterimol/B4: 7.45389	Sterimol/L: 18.8195

Surface and Volume Properties
Accessible surface: 621.527	Positive charged surface: 314.141	Negative charged surface: 301.298	Volume: 343.125
Hydrophobic surface: 552.284	Hydrophilic surface: 69.243

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.