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MMsINC code: MMs00158018

Type: Ionized
Formula: C₂₀H₁₃BrN₃O₄S-

SMILES:

Brc1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1
)/C#N

InChI:

InChI=1/C20H14BrN3O4S/c21-15-3-1-13(2-4-15)19-10-7-17(28-19)11-14(12-22)20(25)24-16-5-8-18(9-6-16)29(23,26)27/h1-11H,(H3,23,24,25,26,27)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6525 kcal/mol

Physical Properties
Molecular Weight: 471.311 g/mol	logS: -7.73579	SlogP: 4.22638	Reactive groups: 0

Topological Properties
Globularity: 0.00550476	Sterimol/B1: 2.75838	Sterimol/B2: 3.42669	Sterimol/B3: 4.41973
Sterimol/B4: 6.87685	Sterimol/L: 21.2514

Surface and Volume Properties
Accessible surface: 679.413	Positive charged surface: 254.084	Negative charged surface: 425.33	Volume: 372.75
Hydrophobic surface: 484.655	Hydrophilic surface: 194.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs00158017
ASINEX-ZINC00778290