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MMsINC code: MMs01475129

Type: Neutral
Formula: C₁₅H₁₂BrClN₂O₅S

SMILES:

Brc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N)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,(H,19,20)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7854 kcal/mol

Physical Properties
Molecular Weight: 447.693 g/mol	logS: -5.81433	SlogP: 2.5454	Reactive groups: 0

Topological Properties
Globularity: 0.0182249	Sterimol/B1: 2.41492	Sterimol/B2: 3.68973	Sterimol/B3: 3.79898
Sterimol/B4: 4.77994	Sterimol/L: 20.2829

Surface and Volume Properties
Accessible surface: 625.325	Positive charged surface: 260.591	Negative charged surface: 364.733	Volume: 325.375
Hydrophobic surface: 420.281	Hydrophilic surface: 205.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01475130
ENAMINE-ZINC03498133