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MMsINC code: MMs02780843

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cccc(C(O)=O)c2C)cc1

InChI:

InChI=1/C17H15ClN2O4S/c1-10-13(16(22)23)3-2-4-14(10)19-17(25)20-15(21)9-24-12-7-5-11(18)6-8-12/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)=147.707 kcal/mol

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

Topological Properties
Globularity: 0.0185387	Sterimol/B1: 2.07281	Sterimol/B2: 2.69326	Sterimol/B3: 3.07611
Sterimol/B4: 6.68388	Sterimol/L: 21.242

Surface and Volume Properties
Accessible surface: 612.323	Positive charged surface: 309.875	Negative charged surface: 302.448	Volume: 325.5
Hydrophobic surface: 411.9	Hydrophilic surface: 200.423

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

MMs02780844
PUBCHEM-ZINC01159559