MMsINC Database Search


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

MMsINC code: MMs00717866

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1ccc(SCCNC(=O)\C=C\c2ccccc2OC)cc1

InChI:

InChI=1/C18H18ClNO2S/c1-22-17-5-3-2-4-14(17)6-11-18(21)20-12-13-23-16-9-7-15(19)8-10-16/h2-11H,12-13H2,1H3,(H,20,21)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2233 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -5.63724	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.00385013	Sterimol/B1: 2.37746	Sterimol/B2: 2.37792	Sterimol/B3: 2.57397
Sterimol/B4: 7.07902	Sterimol/L: 20.4979

Surface and Volume Properties
Accessible surface: 634.208	Positive charged surface: 341.289	Negative charged surface: 292.918	Volume: 329.5
Hydrophobic surface: 543.543	Hydrophilic surface: 90.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.