MMsINC Database Search


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

MMsINC code: MMs01002810

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCCCOC(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O4S/c1-13-5-7-15(8-6-13)24(21,22)18-10-3-11-23-16(20)19-14-4-2-9-17-12-14/h2,4-9,12,18H,3,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0221 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -2.71366	SlogP: 2.30712	Reactive groups: 0

Topological Properties
Globularity: 0.0445949	Sterimol/B1: 2.31265	Sterimol/B2: 3.11648	Sterimol/B3: 4.63497
Sterimol/B4: 8.06168	Sterimol/L: 19.1881

Surface and Volume Properties
Accessible surface: 623.188	Positive charged surface: 399.196	Negative charged surface: 223.992	Volume: 317
Hydrophobic surface: 463.289	Hydrophilic surface: 159.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.