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MMsINC code: MMs02963338

Type: Ionized
Formula: C₁₇H₁₃BrN₃O₃S-

SMILES:

Brc1cc(ccc1)\C=C\1/C(NN(C/1=O)c1ccc(S(=O)([O-])=[NH])cc1)=C

InChI:

InChI=1/C17H13BrN3O3S/c1-11-16(10-12-3-2-4-13(18)9-12)17(22)21(20-11)14-5-7-15(8-6-14)25(19,23)24/h2-10,20H,1H2,(H-,19,23,24)/q-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9997 kcal/mol

Physical Properties
Molecular Weight: 419.279 g/mol	logS: -5.51359	SlogP: 2.8692	Reactive groups: 1

Topological Properties
Globularity: 0.0568089	Sterimol/B1: 2.35324	Sterimol/B2: 3.71966	Sterimol/B3: 4.7914
Sterimol/B4: 9.10721	Sterimol/L: 15.8759

Surface and Volume Properties
Accessible surface: 609.353	Positive charged surface: 244.071	Negative charged surface: 365.282	Volume: 329.375
Hydrophobic surface: 429.364	Hydrophilic surface: 179.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02963337
PUBCHEM-ZINC02939844