MMsINC Database Search


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

MMsINC code: MMs00382667

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nc2cccnc2n1C

InChI:

InChI=1/C16H16N4O2S/c1-20-15-13(4-3-9-17-15)19-16(20)23-10-14(21)18-11-5-7-12(22-2)8-6-11/h3-9H,10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5959 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -5.34746	SlogP: 3.0669	Reactive groups: 0

Topological Properties
Globularity: 0.0115825	Sterimol/B1: 1.98792	Sterimol/B2: 2.55236	Sterimol/B3: 3.28945
Sterimol/B4: 7.21182	Sterimol/L: 20.6052

Surface and Volume Properties
Accessible surface: 589.193	Positive charged surface: 418.668	Negative charged surface: 170.525	Volume: 301.75
Hydrophobic surface: 473.293	Hydrophilic surface: 115.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.