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MMsINC code: MMs02169715

Type: Ionized
Formula: C₁₇H₁₂Cl₃O₃S-

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)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8951 kcal/mol

Physical Properties
Molecular Weight: 402.705 g/mol	logS: -6.79065	SlogP: 4.5395	Reactive groups: 0

Topological Properties
Globularity: 0.149257	Sterimol/B1: 2.53457	Sterimol/B2: 6.19472	Sterimol/B3: 6.96124
Sterimol/B4: 7.01371	Sterimol/L: 15.5816

Surface and Volume Properties
Accessible surface: 619.435	Positive charged surface: 202.894	Negative charged surface: 416.541	Volume: 331.375
Hydrophobic surface: 475.875	Hydrophilic surface: 143.56

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:

MMs02169714
MAYBRIDGE-ZINC04344315