MMsINC Database Search


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

MMsINC code: MMs00210813

Type: Neutral
Formula: C₁₆H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C16H18N4O3S/c1-3-23-15(22)11-8-18-16(20-14(11)17)24-9-13(21)19-12-7-5-4-6-10(12)2/h4-8H,3,9H2,1-2H3,(H,19,21)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5213 kcal/mol

Physical Properties
Molecular Weight: 346.411 g/mol	logS: -4.80886	SlogP: 2.27472	Reactive groups: 0

Topological Properties
Globularity: 0.01342	Sterimol/B1: 2.09645	Sterimol/B2: 2.47902	Sterimol/B3: 3.49347
Sterimol/B4: 8.08938	Sterimol/L: 19.8929

Surface and Volume Properties
Accessible surface: 623.882	Positive charged surface: 413.635	Negative charged surface: 210.247	Volume: 315.25
Hydrophobic surface: 406.792	Hydrophilic surface: 217.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.