MMsINC Database Search


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MMsINC code: MMs02718930

Type: Ionized
Formula: C₁₂H₉BrN₃O₃S-

SMILES:

Brc1cc(S(=O)([O-])=[NH])ccc1NC(=O)c1cccnc1

InChI:

InChI=1/C12H10BrN3O3S/c13-10-6-9(20(14,18)19)3-4-11(10)16-12(17)8-2-1-5-15-7-8/h1-7H,(H3,14,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.898 kcal/mol

Physical Properties
Molecular Weight: 355.192 g/mol	logS: -3.43812	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.0284284	Sterimol/B1: 2.89198	Sterimol/B2: 3.16942	Sterimol/B3: 3.74088
Sterimol/B4: 5.52458	Sterimol/L: 15.8643

Surface and Volume Properties
Accessible surface: 503.85	Positive charged surface: 208.052	Negative charged surface: 295.799	Volume: 261.375
Hydrophobic surface: 347.514	Hydrophilic surface: 156.336

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:

MMs02718929
PUBCHEM-ZINC00642826