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MMsINC code: MMs00509147

Type: Neutral
Formula: C₁₈H₁₆ClNO₄S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)c1cc(OC)ccc1)C(O)=O

InChI:

InChI=1/C18H16ClNO4S/c1-24-12-6-4-5-11(9-12)16(21)20-15(18(22)23)10-25-17(20)13-7-2-3-8-14(13)19/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.963 kcal/mol

Physical Properties
Molecular Weight: 377.848 g/mol	logS: -4.99488	SlogP: 3.7851	Reactive groups: 0

Topological Properties
Globularity: 0.186728	Sterimol/B1: 3.55046	Sterimol/B2: 3.78152	Sterimol/B3: 4.18039
Sterimol/B4: 7.16422	Sterimol/L: 14.2249

Surface and Volume Properties
Accessible surface: 533.103	Positive charged surface: 317.737	Negative charged surface: 215.366	Volume: 318.125
Hydrophobic surface: 393.837	Hydrophilic surface: 139.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00509148
CHEMBLOCK-ZINC00729679