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MMsINC code: MMs00675689

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCC)cc2)ccc1C(O)=O

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-12-6-3-10(4-7-12)15(21)20-17(25)19-11-5-8-13(16(22)23)14(18)9-11/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)=136.135 kcal/mol

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

Topological Properties
Globularity: 0.0127766	Sterimol/B1: 2.95087	Sterimol/B2: 3.22327	Sterimol/B3: 3.31684
Sterimol/B4: 5.3615	Sterimol/L: 21.1663

Surface and Volume Properties
Accessible surface: 616.507	Positive charged surface: 328.271	Negative charged surface: 288.236	Volume: 324.25
Hydrophobic surface: 390.53	Hydrophilic surface: 225.977

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

MMs00675690
CHEMBRIDGE-ZINC01159901