MMsINC Database Search


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

MMsINC code: MMs03570908

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NC(C)C

InChI:

InChI=1/C16H23ClN2O4S/c1-12(2)18-16(20)11-23-15-7-6-13(10-14(15)17)24(21,22)19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8346 kcal/mol

Physical Properties
Molecular Weight: 374.889 g/mol	logS: -3.66425	SlogP: 2.418	Reactive groups: 0

Topological Properties
Globularity: 0.0514562	Sterimol/B1: 2.09856	Sterimol/B2: 3.90319	Sterimol/B3: 6.11787
Sterimol/B4: 6.15826	Sterimol/L: 19.2408

Surface and Volume Properties
Accessible surface: 627.858	Positive charged surface: 389.228	Negative charged surface: 238.63	Volume: 336.75
Hydrophobic surface: 481.968	Hydrophilic surface: 145.89

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.