MMsINC Database Search


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

MMsINC code: MMs01065436

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(C)c1nc(CC)c(cn1)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C16H19N3O3S/c1-5-12-11(9-17-16(19-12)23-4)15(20)18-13-8-10(21-2)6-7-14(13)22-3/h6-9H,5H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.22 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -4.49679	SlogP: 3.03037	Reactive groups: 0

Topological Properties
Globularity: 0.064981	Sterimol/B1: 2.0202	Sterimol/B2: 2.46259	Sterimol/B3: 5.12523
Sterimol/B4: 9.01864	Sterimol/L: 16.6542

Surface and Volume Properties
Accessible surface: 590.852	Positive charged surface: 422.704	Negative charged surface: 168.148	Volume: 312
Hydrophobic surface: 468.541	Hydrophilic surface: 122.311

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.