MMsINC Database Search


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MMsINC code: MMs02121723

Type: Neutral
Formula: C₁₃H₁₀BrN₃S

SMILES:

Brc1ccsc1-c1nc(nc(c1)C)-n1cccc1

InChI:

InChI=1/C13H10BrN3S/c1-9-8-11(12-10(14)4-7-18-12)16-13(15-9)17-5-2-3-6-17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2591 kcal/mol

Physical Properties
Molecular Weight: 320.214 g/mol	logS: -4.47208	SlogP: 4.06672	Reactive groups: 0

Topological Properties
Globularity: 0.00619658	Sterimol/B1: 1.969	Sterimol/B2: 2.1793	Sterimol/B3: 2.51227
Sterimol/B4: 8.84595	Sterimol/L: 14.4197

Surface and Volume Properties
Accessible surface: 478.432	Positive charged surface: 200.844	Negative charged surface: 277.588	Volume: 256
Hydrophobic surface: 416.409	Hydrophilic surface: 62.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.