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MMsINC code: MMs00775923

Type: Ionized
Formula: C₁₆H₁₂BrN₂O₄S-

SMILES:

Brc1cc(C(=O)NC(=S)Nc2cc(ccc2)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13BrN2O4S/c1-23-13-6-5-10(17)8-12(13)14(20)19-16(24)18-11-4-2-3-9(7-11)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4556 kcal/mol

Physical Properties
Molecular Weight: 408.252 g/mol	logS: -6.18898	SlogP: 1.948	Reactive groups: 0

Topological Properties
Globularity: 0.0880069	Sterimol/B1: 2.57797	Sterimol/B2: 4.24072	Sterimol/B3: 4.60665
Sterimol/B4: 8.60415	Sterimol/L: 16.4103

Surface and Volume Properties
Accessible surface: 611.59	Positive charged surface: 261.077	Negative charged surface: 350.513	Volume: 320.875
Hydrophobic surface: 400.92	Hydrophilic surface: 210.67

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:

MMs00775922
CHEMBRIDGE-ZINC04675166