MMsINC Database Search


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

MMsINC code: MMs01413313

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NCCCC)=O

InChI:

InChI=1/C17H24N2O5S/c1-2-3-9-18-16(20)13-24-17(21)14-7-6-8-15(12-14)25(22,23)19-10-4-5-11-19/h6-8,12H,2-5,9-11,13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0334 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -3.44932	SlogP: 1.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0348844	Sterimol/B1: 3.56378	Sterimol/B2: 3.81823	Sterimol/B3: 4.71059
Sterimol/B4: 5.89905	Sterimol/L: 21.2604

Surface and Volume Properties
Accessible surface: 661.22	Positive charged surface: 444.993	Negative charged surface: 216.227	Volume: 341.5
Hydrophobic surface: 488.015	Hydrophilic surface: 173.205

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: no related molecules available.