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MMsINC code: MMs02169716

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2985 kcal/mol

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

Topological Properties
Globularity: 0.0865621	Sterimol/B1: 3.36453	Sterimol/B2: 4.85486	Sterimol/B3: 5.16941
Sterimol/B4: 7.35206	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 615.384	Positive charged surface: 240.834	Negative charged surface: 374.549	Volume: 330.625
Hydrophobic surface: 475.181	Hydrophilic surface: 140.203

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

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Ions/Tautomers related molecules

MMs02169717
MAYBRIDGE-ZINC04344316