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MMsINC code: MMs03836949

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(OCC)ccc1)C(O)=O

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-12-5-3-4-10(8-12)15(21)20-17(25)19-14-9-11(16(22)23)6-7-13(14)18/h3-9H,2H2,1H3,(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)=131.847 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.89964	SlogP: 3.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0163689	Sterimol/B1: 2.67223	Sterimol/B2: 3.06332	Sterimol/B3: 3.37926
Sterimol/B4: 6.90607	Sterimol/L: 19.5607

Surface and Volume Properties
Accessible surface: 617.555	Positive charged surface: 319.801	Negative charged surface: 297.755	Volume: 323.5
Hydrophobic surface: 391.814	Hydrophilic surface: 225.741

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

MMs03836950
PUBCHEM-ZINC06657201