MMsINC Database Search


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

MMsINC code: MMs02160748

Type: Neutral
Formula: C₁₇H₁₅ClO₃S

SMILES:

Clc1ccc(cc1)C(=O)CC(SCC(O)=O)c1ccccc1

InChI:

InChI=1/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2361 kcal/mol

Physical Properties
Molecular Weight: 334.823 g/mol	logS: -5.06162	SlogP: 4.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0811281	Sterimol/B1: 2.25224	Sterimol/B2: 3.52191	Sterimol/B3: 3.91356
Sterimol/B4: 8.9471	Sterimol/L: 15.5959

Surface and Volume Properties
Accessible surface: 570.65	Positive charged surface: 278.568	Negative charged surface: 292.081	Volume: 302.875
Hydrophobic surface: 429.761	Hydrophilic surface: 140.889

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02160749
MAYBRIDGE-ZINC03126300