MMsINC Database Search


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

MMsINC code: MMs01491919

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1ccc(N(CC)CC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H25N3O3S/c1-4-22(5-2)17-9-7-16(8-10-17)15-20-21-26(23,24)19-13-11-18(12-14-19)25-6-3/h7-15,21H,4-6H2,1-3H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.404 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -4.47206	SlogP: 3.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0495256	Sterimol/B1: 3.2142	Sterimol/B2: 3.35066	Sterimol/B3: 4.15002
Sterimol/B4: 9.49052	Sterimol/L: 17.5683

Surface and Volume Properties
Accessible surface: 683.111	Positive charged surface: 431.267	Negative charged surface: 251.844	Volume: 363.125
Hydrophobic surface: 482.196	Hydrophilic surface: 200.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.