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MMsINC code: MMs00666875

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(Cl)c(OCC)cc1)C(O)=O

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-14-6-4-9(7-12(14)19)15(22)21-17(26)20-13-8-10(16(23)24)3-5-11(13)18/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)=137.002 kcal/mol

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

Topological Properties
Globularity: 0.013921	Sterimol/B1: 3.16046	Sterimol/B2: 3.18532	Sterimol/B3: 4.42431
Sterimol/B4: 5.5151	Sterimol/L: 20.1222

Surface and Volume Properties
Accessible surface: 641.687	Positive charged surface: 299.944	Negative charged surface: 341.743	Volume: 339.75
Hydrophobic surface: 423.158	Hydrophilic surface: 218.529

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

MMs00666876
CHEMBRIDGE-ZINC01130094