MMsINC Database Search


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

MMsINC code: MMs01979112

Type: Neutral
Formula: C₁₆H₁₆N₄O₃S

SMILES:

s1cc(nc1C)-c1cnc(nc1-c1ccc(OC)c(OC)c1O)N

InChI:

InChI=1/C16H16N4O3S/c1-8-19-11(7-24-8)10-6-18-16(17)20-13(10)9-4-5-12(22-2)15(23-3)14(9)21/h4-7,21H,1-3H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5541 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -4.00145	SlogP: 2.88052	Reactive groups: 0

Topological Properties
Globularity: 0.231072	Sterimol/B1: 3.11231	Sterimol/B2: 3.52522	Sterimol/B3: 5.73777
Sterimol/B4: 7.48779	Sterimol/L: 13.9969

Surface and Volume Properties
Accessible surface: 538.005	Positive charged surface: 380.896	Negative charged surface: 155.898	Volume: 306.25
Hydrophobic surface: 384.2	Hydrophilic surface: 153.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.