MMsINC Database Search


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

MMsINC code: MMs03884745

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c(ccc1C(=O)NCc1cccnc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H18N4OS/c1-2-24-16-8-4-3-7-15(16)23-19(24)17-9-10-18(26-17)20(25)22-13-14-6-5-11-21-12-14/h3-12H,2,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6492 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.14282	SlogP: 4.6425	Reactive groups: 0

Topological Properties
Globularity: 0.0413173	Sterimol/B1: 2.01666	Sterimol/B2: 3.02402	Sterimol/B3: 5.40583
Sterimol/B4: 7.52991	Sterimol/L: 18.1652

Surface and Volume Properties
Accessible surface: 632.102	Positive charged surface: 387.502	Negative charged surface: 244.599	Volume: 346.5
Hydrophobic surface: 522.983	Hydrophilic surface: 109.119

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.