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MMsINC code: MMs02160743

Type: Ionized
Formula: C₁₈H₁₆ClO₃S-

SMILES:

Clc1ccc(cc1)C(SCCC(=O)[O-])CC(=O)c1ccccc1

InChI:

InChI=1/C18H17ClO3S/c19-15-8-6-14(7-9-15)17(23-11-10-18(21)22)12-16(20)13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.816 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.20399	SlogP: 3.6228	Reactive groups: 0

Topological Properties
Globularity: 0.0951207	Sterimol/B1: 3.10777	Sterimol/B2: 4.41444	Sterimol/B3: 6.2922
Sterimol/B4: 6.85172	Sterimol/L: 15.3405

Surface and Volume Properties
Accessible surface: 596.121	Positive charged surface: 274.67	Negative charged surface: 321.451	Volume: 319.875
Hydrophobic surface: 450.227	Hydrophilic surface: 145.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02160742
MAYBRIDGE-ZINC03126295