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MMsINC code: MMs03140034

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)COc1ccccc1Cl)C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4S/c17-10-6-5-9(15(22)23)7-12(10)19-16(25)20-14(21)8-24-13-4-2-1-3-11(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)=140.776 kcal/mol

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

Topological Properties
Globularity: 0.0154512	Sterimol/B1: 2.33	Sterimol/B2: 3.73987	Sterimol/B3: 4.60057
Sterimol/B4: 5.92454	Sterimol/L: 18.8921

Surface and Volume Properties
Accessible surface: 618.107	Positive charged surface: 275.279	Negative charged surface: 342.828	Volume: 322.375
Hydrophobic surface: 412.386	Hydrophilic surface: 205.721

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

MMs03140035
PUBCHEM-ZINC04599738