MMsINC Database Search


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

MMsINC code: MMs01502826

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C19H28N2O3S/c22-19(20-15-16-7-3-1-4-8-16)17-9-11-18(12-10-17)25(23,24)21-13-5-2-6-14-21/h9-12,16H,1-8,13-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8887 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.37309	SlogP: 3.1713	Reactive groups: 0

Topological Properties
Globularity: 0.0448059	Sterimol/B1: 2.50923	Sterimol/B2: 3.84985	Sterimol/B3: 4.09916
Sterimol/B4: 6.93483	Sterimol/L: 19.0471

Surface and Volume Properties
Accessible surface: 629.831	Positive charged surface: 438.881	Negative charged surface: 190.95	Volume: 349.875
Hydrophobic surface: 539.017	Hydrophilic surface: 90.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.