MMsINC Database Search


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

MMsINC code: MMs01660589

Type: Neutral
Formula: C₂₀H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C20H18N4O4S/c1-28-19-8-3-2-7-18(19)24-29(26,27)17-6-4-5-16(13-17)20(25)23-22-14-15-9-11-21-12-10-15/h2-14,24H,1H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.012 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -3.99223	SlogP: 2.6549	Reactive groups: 0

Topological Properties
Globularity: 0.104181	Sterimol/B1: 2.14514	Sterimol/B2: 4.04076	Sterimol/B3: 7.12451
Sterimol/B4: 7.36754	Sterimol/L: 18.0321

Surface and Volume Properties
Accessible surface: 666.424	Positive charged surface: 421.638	Negative charged surface: 244.785	Volume: 364.625
Hydrophobic surface: 496.783	Hydrophilic surface: 169.641

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.