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MMsINC code: MMs00157923

Type: Neutral
Formula: C₁₆H₁₂BrN₃O₃S

SMILES:

Brc1cc(ccc1)\C=C(\C(=O)Nc1ccc(S(=O)(=O)N)cc1)/C#N

InChI:

InChI=1/C16H12BrN3O3S/c17-13-3-1-2-11(9-13)8-12(10-18)16(21)20-14-4-6-15(7-5-14)24(19,22)23/h1-9H,(H,20,21)(H2,19,22,23)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1146 kcal/mol

Physical Properties
Molecular Weight: 406.26 g/mol	logS: -5.56465	SlogP: 2.64218	Reactive groups: 0

Topological Properties
Globularity: 0.0177604	Sterimol/B1: 2.79851	Sterimol/B2: 3.15851	Sterimol/B3: 3.34401
Sterimol/B4: 6.27218	Sterimol/L: 18.6748

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 246.642	Negative charged surface: 349.955	Volume: 313.625
Hydrophobic surface: 377.837	Hydrophilic surface: 218.761

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

MMs00157924
ASINEX-ZINC00778238