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MMsINC code: MMs02160742

Type: Neutral
Formula: C₁₈H₁₇ClO₃S

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)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7248 kcal/mol

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

Topological Properties
Globularity: 0.0718716	Sterimol/B1: 3.3376	Sterimol/B2: 4.08705	Sterimol/B3: 5.10919
Sterimol/B4: 7.63987	Sterimol/L: 16.2765

Surface and Volume Properties
Accessible surface: 602.916	Positive charged surface: 303.39	Negative charged surface: 299.527	Volume: 316.5
Hydrophobic surface: 462.604	Hydrophilic surface: 140.312

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

MMs02160743
MAYBRIDGE-ZINC03126295