MMsINC Database Search


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

MMsINC code: MMs01509918

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(CC(=O)N(C)c1ccccc1)c1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C20H20N4OS/c1-3-14-24-19(16-10-6-4-7-11-16)21-22-20(24)26-15-18(25)23(2)17-12-8-5-9-13-17/h3-13H,1,14-15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.787 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.57286	SlogP: 4.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0235375	Sterimol/B1: 2.13968	Sterimol/B2: 2.5808	Sterimol/B3: 4.26736
Sterimol/B4: 7.31012	Sterimol/L: 20.3624

Surface and Volume Properties
Accessible surface: 638.413	Positive charged surface: 363.275	Negative charged surface: 275.138	Volume: 354.375
Hydrophobic surface: 496.741	Hydrophilic surface: 141.672

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.