MMsINC Database Search


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

MMsINC code: MMs00147040

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)N2CCN(CC2)CC)cc1

InChI:

InChI=1/C19H29N3O4S/c1-2-21-11-13-22(14-12-21)19(23)15-26-17-7-9-18(10-8-17)27(24,25)20-16-5-3-4-6-16/h7-10,16,20H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.934 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -2.66968	SlogP: 1.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0473364	Sterimol/B1: 2.36384	Sterimol/B2: 3.46726	Sterimol/B3: 4.57095
Sterimol/B4: 8.19714	Sterimol/L: 18.5755

Surface and Volume Properties
Accessible surface: 687.29	Positive charged surface: 485.064	Negative charged surface: 202.227	Volume: 373.25
Hydrophobic surface: 546.464	Hydrophilic surface: 140.826

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

MMs00147041
ASINEX-ZINC00666012