MMsINC Database Search


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MMsINC code: MMs01053841

Type: Neutral
Formula: C₁₆H₁₄BrN₃O₂S

SMILES:

Brc1cc(ccc1NS(=O)(=O)c1ccc(-n2nccc2)cc1)C

InChI:

InChI=1/C16H14BrN3O2S/c1-12-3-8-16(15(17)11-12)19-23(21,22)14-6-4-13(5-7-14)20-10-2-9-18-20/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9745 kcal/mol

Physical Properties
Molecular Weight: 392.277 g/mol	logS: -4.76494	SlogP: 3.74402	Reactive groups: 0

Topological Properties
Globularity: 0.128505	Sterimol/B1: 2.0106	Sterimol/B2: 4.14009	Sterimol/B3: 5.03652
Sterimol/B4: 8.99718	Sterimol/L: 14.7424

Surface and Volume Properties
Accessible surface: 562.824	Positive charged surface: 253.561	Negative charged surface: 309.262	Volume: 311.625
Hydrophobic surface: 455.898	Hydrophilic surface: 106.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.