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MMsINC code: MMs00675708

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)ccc1C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-5-2-8(17)6-11(13)14(21)20-16(25)19-9-3-4-10(15(22)23)12(18)7-9/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.57 kcal/mol

Physical Properties
Molecular Weight: 399.254 g/mol	logS: -6.30672	SlogP: 3.827	Reactive groups: 0

Topological Properties
Globularity: 0.0178887	Sterimol/B1: 2.31453	Sterimol/B2: 2.51013	Sterimol/B3: 4.18317
Sterimol/B4: 8.58719	Sterimol/L: 18.2782

Surface and Volume Properties
Accessible surface: 605.604	Positive charged surface: 297.685	Negative charged surface: 307.92	Volume: 319.625
Hydrophobic surface: 411.808	Hydrophilic surface: 193.796

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

MMs00675709
CHEMBRIDGE-ZINC01159943