MMsINC Database Search


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

MMsINC code: MMs00406098

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCO)ccc1OCC

InChI:

InChI=1/C16H23ClN2O5S/c1-2-24-15-6-5-13(10-14(15)17)25(22,23)19-8-3-4-12(11-19)16(21)18-7-9-20/h5-6,10,12,20H,2-4,7-9,11H2,1H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5815 kcal/mol

Physical Properties
Molecular Weight: 390.888 g/mol	logS: -2.68921	SlogP: 1.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0442864	Sterimol/B1: 2.52852	Sterimol/B2: 2.56026	Sterimol/B3: 5.2217
Sterimol/B4: 6.81438	Sterimol/L: 19.535

Surface and Volume Properties
Accessible surface: 640.527	Positive charged surface: 408.186	Negative charged surface: 232.341	Volume: 341.75
Hydrophobic surface: 476.338	Hydrophilic surface: 164.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.