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MMsINC code: MMs03198061

Type: Ionized
Formula: C₁₄H₁₃BrN₃O₃S-

SMILES:

Brc1ccc(NCC(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C14H14BrN3O3S/c15-10-1-3-11(4-2-10)17-9-14(19)18-12-5-7-13(8-6-12)22(16,20)21/h1-8,17H,9H2,(H3,16,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8312 kcal/mol

Physical Properties
Molecular Weight: 383.246 g/mol	logS: -4.51916	SlogP: 2.4713	Reactive groups: 0

Topological Properties
Globularity: 0.0107565	Sterimol/B1: 2.65877	Sterimol/B2: 2.87126	Sterimol/B3: 3.53686
Sterimol/B4: 4.89793	Sterimol/L: 20.0492

Surface and Volume Properties
Accessible surface: 577.236	Positive charged surface: 238.288	Negative charged surface: 338.949	Volume: 298.5
Hydrophobic surface: 408.475	Hydrophilic surface: 168.761

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1

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Parent related molecule:

MMs03198060
PUBCHEM-ZINC05090236