MMsINC Database Search


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

MMsINC code: MMs00441689

Type: Neutral
Formula: C₁₉H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H29N3O3S/c1-16-7-9-18(10-8-16)26(24,25)22-13-11-21(12-14-22)15-19(23)20-17-5-3-2-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3877 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -3.4628	SlogP: 1.75022	Reactive groups: 0

Topological Properties
Globularity: 0.0851469	Sterimol/B1: 2.28022	Sterimol/B2: 2.83857	Sterimol/B3: 5.39626
Sterimol/B4: 8.6477	Sterimol/L: 17.8283

Surface and Volume Properties
Accessible surface: 647.931	Positive charged surface: 461.941	Negative charged surface: 185.99	Volume: 364.875
Hydrophobic surface: 553.392	Hydrophilic surface: 94.539

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

MMs00441690
ASINEX-ZINC06199323