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MMsINC code: MMs03149151

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)COc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4S/c17-10-2-4-11(5-3-10)24-8-14(21)20-16(25)19-13-7-9(15(22)23)1-6-12(13)18/h1-7H,8H2,(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)=134.558 kcal/mol

Physical Properties
Molecular Weight: 399.254 g/mol	logS: -6.33316	SlogP: 3.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0146467	Sterimol/B1: 2.33093	Sterimol/B2: 3.04716	Sterimol/B3: 3.36847
Sterimol/B4: 7.02415	Sterimol/L: 20.1055

Surface and Volume Properties
Accessible surface: 620.087	Positive charged surface: 274.936	Negative charged surface: 345.151	Volume: 321.25
Hydrophobic surface: 408.936	Hydrophilic surface: 211.151

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

MMs03149152
PUBCHEM-ZINC04662513