MMsINC Database Search


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MMsINC code: MMs01053856

Type: Neutral
Formula: C₁₅H₁₂BrN₃O₂S

SMILES:

Brc1cc(NS(=O)(=O)c2ccc(-n3nccc3)cc2)ccc1

InChI:

InChI=1/C15H12BrN3O2S/c16-12-3-1-4-13(11-12)18-22(20,21)15-7-5-14(6-8-15)19-10-2-9-17-19/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9922 kcal/mol

Physical Properties
Molecular Weight: 378.25 g/mol	logS: -4.29102	SlogP: 3.4356	Reactive groups: 0

Topological Properties
Globularity: 0.138951	Sterimol/B1: 2.43319	Sterimol/B2: 3.23396	Sterimol/B3: 6.07451
Sterimol/B4: 7.12585	Sterimol/L: 14.3562

Surface and Volume Properties
Accessible surface: 542.691	Positive charged surface: 231.177	Negative charged surface: 311.514	Volume: 295.5
Hydrophobic surface: 428.792	Hydrophilic surface: 113.899

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.