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MMsINC code: MMs00559095

Type: Neutral
Formula: C₁₉H₁₆ClNO₄S

SMILES:

Clc1c2c(sc1C(=O)NC(CC(O)=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C19H16ClNO4S/c1-25-12-8-6-11(7-9-12)14(10-16(22)23)21-19(24)18-17(20)13-4-2-3-5-15(13)26-18/h2-9,14H,10H2,1H3,(H,21,24)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2112 kcal/mol

Physical Properties
Molecular Weight: 389.859 g/mol	logS: -5.61469	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0496015	Sterimol/B1: 2.07751	Sterimol/B2: 3.5723	Sterimol/B3: 3.639
Sterimol/B4: 9.09934	Sterimol/L: 17.4775

Surface and Volume Properties
Accessible surface: 618.434	Positive charged surface: 325.016	Negative charged surface: 287.996	Volume: 338.75
Hydrophobic surface: 499.643	Hydrophilic surface: 118.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00559096
CHEMBLOCK-ZINC04580564