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MMsINC code: MMs00775892

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1ccccc1OCC(=O)NC(=S)Nc1cc(ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0236 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.85932	SlogP: 1.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0394228	Sterimol/B1: 3.14817	Sterimol/B2: 3.89936	Sterimol/B3: 4.51483
Sterimol/B4: 5.94176	Sterimol/L: 17.4038

Surface and Volume Properties
Accessible surface: 582.823	Positive charged surface: 247.257	Negative charged surface: 335.567	Volume: 310.75
Hydrophobic surface: 374.792	Hydrophilic surface: 208.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00775891
CHEMBRIDGE-ZINC04674793