MMsINC Database Search


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

MMsINC code: MMs00444556

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C16H15N3O4S2/c17-10-12-1-3-13(4-2-12)18-16(20)15-9-14(11-24-15)25(21,22)19-5-7-23-8-6-19/h1-4,9,11H,5-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7341 kcal/mol

Physical Properties
Molecular Weight: 377.445 g/mol	logS: -3.71751	SlogP: 1.89298	Reactive groups: 0

Topological Properties
Globularity: 0.0482382	Sterimol/B1: 3.35692	Sterimol/B2: 3.38811	Sterimol/B3: 4.12655
Sterimol/B4: 5.79359	Sterimol/L: 19.3765

Surface and Volume Properties
Accessible surface: 593.97	Positive charged surface: 323.975	Negative charged surface: 269.994	Volume: 319.75
Hydrophobic surface: 408.75	Hydrophilic surface: 185.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.