MMsINC Database Search


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

MMsINC code: MMs01646048

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCC1(N2CCOCC2)CCCCC1

InChI:

InChI=1/C19H28N2O4S/c1-26(23,24)17-7-5-16(6-8-17)18(22)20-15-19(9-3-2-4-10-19)21-11-13-25-14-12-21/h5-8H,2-4,9-15H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.049 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.33221	SlogP: 1.855	Reactive groups: 0

Topological Properties
Globularity: 0.122315	Sterimol/B1: 2.44707	Sterimol/B2: 4.66581	Sterimol/B3: 5.44796
Sterimol/B4: 6.26364	Sterimol/L: 16.186

Surface and Volume Properties
Accessible surface: 623.234	Positive charged surface: 407.397	Negative charged surface: 215.837	Volume: 356.5
Hydrophobic surface: 510.886	Hydrophilic surface: 112.348

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

MMs01646049
ENAMINE-ZINC05937005