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MMsINC code: MMs03131885

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cc(ccc2Cl)C(O)=O)cc1C

InChI:

InChI=1/C17H14Cl2N2O4S/c1-9-6-11(3-5-12(9)18)25-8-15(22)21-17(26)20-14-7-10(16(23)24)2-4-13(14)19/h2-7H,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)=141.096 kcal/mol

Physical Properties
Molecular Weight: 413.281 g/mol	logS: -6.49363	SlogP: 3.89202	Reactive groups: 0

Topological Properties
Globularity: 0.0154982	Sterimol/B1: 2.55498	Sterimol/B2: 2.95663	Sterimol/B3: 3.48521
Sterimol/B4: 7.15249	Sterimol/L: 19.9277

Surface and Volume Properties
Accessible surface: 641.757	Positive charged surface: 298.748	Negative charged surface: 343.008	Volume: 338.375
Hydrophobic surface: 431.766	Hydrophilic surface: 209.991

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

MMs03131886
PUBCHEM-ZINC04546549