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MMsINC code: MMs03832574

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OCCC)ccc2)cc1C(O)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-2-8-25-13-5-3-4-11(9-13)16(22)21-18(26)20-12-6-7-15(19)14(10-12)17(23)24/h3-7,9-10H,2,8H2,1H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.615 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.10141	SlogP: 3.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0156128	Sterimol/B1: 3.10502	Sterimol/B2: 3.11997	Sterimol/B3: 4.48262
Sterimol/B4: 5.37199	Sterimol/L: 21.7107

Surface and Volume Properties
Accessible surface: 645.158	Positive charged surface: 356.167	Negative charged surface: 288.992	Volume: 341.125
Hydrophobic surface: 424.741	Hydrophilic surface: 220.417

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

MMs03832575
PUBCHEM-ZINC06636341