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MMsINC code: MMs01475130

Type: Ionized
Formula: C₁₅H₁₁BrClN₂O₅S-

SMILES:

Brc1ccc(NC(=O)COC(=O)c2cc(S(=O)([O-])=[NH])c(Cl)cc2)cc1

InChI:

InChI=1/C15H12BrClN2O5S/c16-10-2-4-11(5-3-10)19-14(20)8-24-15(21)9-1-6-12(17)13(7-9)25(18,22)23/h1-7H,8H2,(H3,18,19,20,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5698 kcal/mol

Physical Properties
Molecular Weight: 446.685 g/mol	logS: -5.83872	SlogP: 2.8696	Reactive groups: 0

Topological Properties
Globularity: 0.00737332	Sterimol/B1: 3.13296	Sterimol/B2: 3.33019	Sterimol/B3: 3.46027
Sterimol/B4: 5.22739	Sterimol/L: 20.7036

Surface and Volume Properties
Accessible surface: 617.033	Positive charged surface: 213.029	Negative charged surface: 404.004	Volume: 328.875
Hydrophobic surface: 427.152	Hydrophilic surface: 189.881

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: 1

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Parent related molecule:

MMs01475129
ENAMINE-ZINC03498133