MMsINC Database Search


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

MMsINC code: MMs02602073

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1cc(ccc1)CS(=O)(=O)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H18ClNO4S/c1-2-23-16-8-6-15(7-9-16)19-17(20)12-24(21,22)11-13-4-3-5-14(18)10-13/h3-10H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0203 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -4.57792	SlogP: 3.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0328051	Sterimol/B1: 3.42013	Sterimol/B2: 3.56315	Sterimol/B3: 4.26616
Sterimol/B4: 5.11553	Sterimol/L: 20.691

Surface and Volume Properties
Accessible surface: 628.901	Positive charged surface: 345.968	Negative charged surface: 282.934	Volume: 324.125
Hydrophobic surface: 507.999	Hydrophilic surface: 120.902

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.