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MMsINC code: MMs03433146

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2)C(O)=O)cc1C

InChI:

InChI=1/C17H15ClN2O4S/c1-10-7-13(5-6-14(10)18)24-9-15(21)20-17(25)19-12-4-2-3-11(8-12)16(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.351 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.75934	SlogP: 3.23862	Reactive groups: 0

Topological Properties
Globularity: 0.0153464	Sterimol/B1: 2.602	Sterimol/B2: 3.06135	Sterimol/B3: 3.45255
Sterimol/B4: 6.01098	Sterimol/L: 19.8141

Surface and Volume Properties
Accessible surface: 621.88	Positive charged surface: 319.735	Negative charged surface: 302.146	Volume: 324.75
Hydrophobic surface: 404.153	Hydrophilic surface: 217.727

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03433147
PUBCHEM-ZINC05894815