MMsINC Database Search


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

MMsINC code: MMs02598302

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSCc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C18H18ClNO3S/c1-2-23-18(22)14-5-3-13(4-6-14)11-24-12-17(21)20-16-9-7-15(19)8-10-16/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6752 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.78998	SlogP: 4.655	Reactive groups: 0

Topological Properties
Globularity: 0.0311102	Sterimol/B1: 2.8747	Sterimol/B2: 3.06046	Sterimol/B3: 4.54811
Sterimol/B4: 6.09726	Sterimol/L: 22.1716

Surface and Volume Properties
Accessible surface: 658.25	Positive charged surface: 369.877	Negative charged surface: 288.373	Volume: 331.75
Hydrophobic surface: 519.285	Hydrophilic surface: 138.965

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.