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MMsINC code: MMs01475128

Type: Ionized
Formula: C₁₆H₁₃BrClN₂O₅S-

SMILES:

Brc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)([O-])=[NH])c(Cl)cc2)cc1

InChI:

InChI=1/C16H14BrClN2O5S/c1-9-6-11(17)3-5-13(9)20-15(21)8-25-16(22)10-2-4-12(18)14(7-10)26(19,23)24/h2-7H,8H2,1H3,(H3,19,20,21,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.183 kcal/mol

Physical Properties
Molecular Weight: 460.712 g/mol	logS: -5.99919	SlogP: 3.17802	Reactive groups: 0

Topological Properties
Globularity: 0.00837755	Sterimol/B1: 2.03662	Sterimol/B2: 3.13726	Sterimol/B3: 3.32574
Sterimol/B4: 6.84272	Sterimol/L: 20.5693

Surface and Volume Properties
Accessible surface: 645.626	Positive charged surface: 235.967	Negative charged surface: 409.659	Volume: 346.25
Hydrophobic surface: 463.992	Hydrophilic surface: 181.634

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:

MMs01475127
ENAMINE-ZINC03498130