MMsINC Database Search


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

MMsINC code: MMs01390244

Type: Neutral
Formula: C₁₈H₁₈N₄OS

SMILES:

s1cccc1-c1nc(N2CCN(CC2)C(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C18H18N4OS/c1-13(23)21-8-10-22(11-9-21)18-14-5-2-3-6-15(14)19-17(20-18)16-7-4-12-24-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.974 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -4.90408	SlogP: 3.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0819347	Sterimol/B1: 2.59918	Sterimol/B2: 4.72508	Sterimol/B3: 5.45417
Sterimol/B4: 8.12584	Sterimol/L: 14.8498

Surface and Volume Properties
Accessible surface: 578.271	Positive charged surface: 347.484	Negative charged surface: 227.569	Volume: 318.75
Hydrophobic surface: 500.622	Hydrophilic surface: 77.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.