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MMsINC code: MMs00775853

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccccc1OCC(=O)NC(=S)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c17-12-3-1-2-4-13(12)23-9-14(20)19-16(24)18-11-7-5-10(6-8-11)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.275 kcal/mol

Physical Properties
Molecular Weight: 364.809 g/mol	logS: -5.59887	SlogP: 2.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0112751	Sterimol/B1: 2.36235	Sterimol/B2: 2.96793	Sterimol/B3: 3.37056
Sterimol/B4: 6.1035	Sterimol/L: 20.1311

Surface and Volume Properties
Accessible surface: 595.959	Positive charged surface: 296.632	Negative charged surface: 299.326	Volume: 305.75
Hydrophobic surface: 377.636	Hydrophilic surface: 218.323

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

MMs00775854
CHEMBRIDGE-ZINC04674100