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MMsINC code: MMs01390306

Type: Ionized
Formula: C₁₆H₁₆BrN₂O₄S-

SMILES:

Brc1ccc(OCC(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C16H17BrN2O4S/c17-13-3-5-14(6-4-13)23-11-16(20)19-10-9-12-1-7-15(8-2-12)24(18,21)22/h1-8H,9-11H2,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.774 kcal/mol

Physical Properties
Molecular Weight: 412.284 g/mol	logS: -4.77859	SlogP: 2.15837	Reactive groups: 0

Topological Properties
Globularity: 0.0281723	Sterimol/B1: 2.48264	Sterimol/B2: 3.23453	Sterimol/B3: 4.49761
Sterimol/B4: 4.82066	Sterimol/L: 22.6131

Surface and Volume Properties
Accessible surface: 644.852	Positive charged surface: 289.304	Negative charged surface: 355.548	Volume: 329.25
Hydrophobic surface: 475.363	Hydrophilic surface: 169.489

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

search links for this molecule:

Parent related molecule:

MMs01390305
ENAMINE-ZINC03352189