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MMsINC code: MMs00801505

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OCC)cc2)cc1C(O)=O

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-3-9(7-13(14)19)15(22)21-17(26)20-10-4-5-12(18)11(8-10)16(23)24/h3-8H,2H2,1H3,(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)=137.865 kcal/mol

Physical Properties
Molecular Weight: 413.281 g/mol	logS: -6.63393	SlogP: 4.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0159434	Sterimol/B1: 3.20832	Sterimol/B2: 3.64657	Sterimol/B3: 4.80147
Sterimol/B4: 4.98898	Sterimol/L: 20.9315

Surface and Volume Properties
Accessible surface: 640.223	Positive charged surface: 311.77	Negative charged surface: 328.453	Volume: 339.5
Hydrophobic surface: 422.128	Hydrophilic surface: 218.095

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

MMs00801506
CHEMBRIDGE-ZINC04845177