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MMsINC code: MMs00675801

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C18H17ClN2O5S/c1-3-26-14-6-4-10(8-12(14)19)16(22)21-18(27)20-13-9-11(17(23)24)5-7-15(13)25-2/h4-9H,3H2,1-2H3,(H,23,24)(H2,20,21,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.959 kcal/mol

Physical Properties
Molecular Weight: 408.862 g/mol	logS: -5.95002	SlogP: 3.5723	Reactive groups: 0

Topological Properties
Globularity: 0.0167446	Sterimol/B1: 3.21203	Sterimol/B2: 3.64068	Sterimol/B3: 5.61897
Sterimol/B4: 5.70531	Sterimol/L: 19.967

Surface and Volume Properties
Accessible surface: 661.548	Positive charged surface: 380.765	Negative charged surface: 280.782	Volume: 349.875
Hydrophobic surface: 432.836	Hydrophilic surface: 228.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00675802
CHEMBRIDGE-ZINC01160180