MMsINC Database Search


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MMsINC code: MMs00609146

Type: Neutral
Formula: C₁₄H₁₂BrN₂S+

SMILES:

BrC(Cn1c2c([nH+]c1-c1sccc1)cccc2)=C

InChI:

InChI=1/C14H11BrN2S/c1-10(15)9-17-12-6-3-2-5-11(12)16-14(17)13-7-4-8-18-13/h2-8H,1,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.899 kcal/mol

Physical Properties
Molecular Weight: 320.234 g/mol	logS: -5.63772	SlogP: 4.4678	Reactive groups: 0

Topological Properties
Globularity: 0.101925	Sterimol/B1: 2.097	Sterimol/B2: 3.63561	Sterimol/B3: 4.48842
Sterimol/B4: 8.53888	Sterimol/L: 13.2119

Surface and Volume Properties
Accessible surface: 477.945	Positive charged surface: 225.277	Negative charged surface: 252.668	Volume: 266.125
Hydrophobic surface: 408.548	Hydrophilic surface: 69.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00609147
CHEMBRIDGE-ZINC00352652