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MMsINC code: MMs00775922

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₄S

SMILES:

Brc1cc(C(=O)NC(=S)Nc2cc(ccc2)C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H13BrN2O4S/c1-23-13-6-5-10(17)8-12(13)14(20)19-16(24)18-11-4-2-3-9(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.84 kcal/mol

Physical Properties
Molecular Weight: 409.26 g/mol	logS: -5.92853	SlogP: 3.2827	Reactive groups: 0

Topological Properties
Globularity: 0.0273728	Sterimol/B1: 2.35514	Sterimol/B2: 2.46154	Sterimol/B3: 4.07723
Sterimol/B4: 8.67971	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 603.027	Positive charged surface: 306.366	Negative charged surface: 296.661	Volume: 318.625
Hydrophobic surface: 402.005	Hydrophilic surface: 201.022

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

MMs00775923
CHEMBRIDGE-ZINC04675166