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MMsINC code: MMs02165286

Type: Neutral
Formula: C₁₈H₁₇ClO₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2329 kcal/mol

Physical Properties
Molecular Weight: 348.85 g/mol	logS: -4.94354	SlogP: 4.9575	Reactive groups: 0

Topological Properties
Globularity: 0.0710335	Sterimol/B1: 2.36812	Sterimol/B2: 3.52227	Sterimol/B3: 3.90866
Sterimol/B4: 9.26681	Sterimol/L: 17.5185

Surface and Volume Properties
Accessible surface: 602.262	Positive charged surface: 303.878	Negative charged surface: 298.384	Volume: 319.125
Hydrophobic surface: 462.075	Hydrophilic surface: 140.187

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

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Ions/Tautomers related molecules

MMs02165287
MAYBRIDGE-ZINC04321784