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MMsINC code: MMs01765409

Type: Ionized
Formula: C₁₄H₉BrN₃O₂S-

SMILES:

Brc1cc2[nH]c(SCc3ccc(cc3)C(=O)[O-])nc2nc1

InChI:

InChI=1/C14H10BrN3O2S/c15-10-5-11-12(16-6-10)18-14(17-11)21-7-8-1-3-9(4-2-8)13(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8188 kcal/mol

Physical Properties
Molecular Weight: 363.215 g/mol	logS: -6.49478	SlogP: 2.6426	Reactive groups: 0

Topological Properties
Globularity: 0.047619	Sterimol/B1: 2.44836	Sterimol/B2: 3.26043	Sterimol/B3: 4.05313
Sterimol/B4: 4.83921	Sterimol/L: 19.1633

Surface and Volume Properties
Accessible surface: 546.086	Positive charged surface: 228.474	Negative charged surface: 317.611	Volume: 277.75
Hydrophobic surface: 342.374	Hydrophilic surface: 203.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01765408
IBS-ZINC01272616