MMsINC Database Search


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

MMsINC code: MMs01799049

Type: Neutral
Formula: C₂₀H₁₆N₄S

SMILES:

S=C/1N(NC(=C)\C\1=C/Nc1c2ncccc2ccc1)c1ccccc1

InChI:

InChI=1/C20H16N4S/c1-14-17(20(25)24(23-14)16-9-3-2-4-10-16)13-22-18-11-5-7-15-8-6-12-21-19(15)18/h2-13,22-23H,1H2/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.029 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.58535	SlogP: 4.3965	Reactive groups: 1

Topological Properties
Globularity: 0.0213796	Sterimol/B1: 2.20916	Sterimol/B2: 3.05761	Sterimol/B3: 3.3139
Sterimol/B4: 9.28333	Sterimol/L: 16.6794

Surface and Volume Properties
Accessible surface: 593.565	Positive charged surface: 322.887	Negative charged surface: 265.02	Volume: 328.75
Hydrophobic surface: 473.836	Hydrophilic surface: 119.729

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