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MMsINC code: MMs00776269

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(Cl)ccc1OC)C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4S/c1-24-13-5-3-9(17)7-10(13)14(21)20-16(25)19-12-6-8(15(22)23)2-4-11(12)18/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)=141.082 kcal/mol

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

Topological Properties
Globularity: 0.0261971	Sterimol/B1: 2.47231	Sterimol/B2: 2.72209	Sterimol/B3: 3.84909
Sterimol/B4: 8.45265	Sterimol/L: 16.5703

Surface and Volume Properties
Accessible surface: 605.337	Positive charged surface: 288.998	Negative charged surface: 316.338	Volume: 320.25
Hydrophobic surface: 410.313	Hydrophilic surface: 195.024

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

MMs00776270
CHEMBRIDGE-ZINC04679812