MMsINC Database Search


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

MMsINC code: MMs00146975

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C17H24N2O4S/c20-17(18-10-2-1-3-11-18)14-23-15-6-8-16(9-7-15)24(21,22)19-12-4-5-13-19/h6-9H,1-5,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8085 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.72193	SlogP: 1.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0556441	Sterimol/B1: 2.47433	Sterimol/B2: 4.09569	Sterimol/B3: 4.20426
Sterimol/B4: 6.25342	Sterimol/L: 17.9785

Surface and Volume Properties
Accessible surface: 611.163	Positive charged surface: 425.957	Negative charged surface: 185.206	Volume: 328.125
Hydrophobic surface: 511.207	Hydrophilic surface: 99.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.