MMsINC Database Search


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

MMsINC code: MMs02169714

Type: Neutral
Formula: C₁₇H₁₃Cl₃O₃S

SMILES:

Clc1cc(ccc1Cl)C(SCC(O)=O)CC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H13Cl3O3S/c18-12-4-1-10(2-5-12)15(21)8-16(24-9-17(22)23)11-3-6-13(19)14(20)7-11/h1-7,16H,8-9H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4603 kcal/mol

Physical Properties
Molecular Weight: 403.713 g/mol	logS: -6.5302	SlogP: 5.8742	Reactive groups: 0

Topological Properties
Globularity: 0.158845	Sterimol/B1: 2.58377	Sterimol/B2: 5.93982	Sterimol/B3: 6.28555
Sterimol/B4: 8.09448	Sterimol/L: 15.259

Surface and Volume Properties
Accessible surface: 613.08	Positive charged surface: 235.715	Negative charged surface: 377.365	Volume: 332
Hydrophobic surface: 469.689	Hydrophilic surface: 143.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02169715
MAYBRIDGE-ZINC04344315