MMsINC Database Search


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MMsINC code: MMs00065893

Type: Neutral
Formula: C₁₀H₉BrN₄OS₂

SMILES:

Brc1ccc(nc1)NC(=O)CSc1sc(nn1)C

InChI:

InChI=1/C10H9BrN4OS2/c1-6-14-15-10(18-6)17-5-9(16)13-8-3-2-7(11)4-12-8/h2-4H,5H2,1H3,(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0645 kcal/mol

Physical Properties
Molecular Weight: 345.245 g/mol	logS: -4.47672	SlogP: 2.73482	Reactive groups: 0

Topological Properties
Globularity: 0.00575309	Sterimol/B1: 2.2804	Sterimol/B2: 2.52385	Sterimol/B3: 3.6567
Sterimol/B4: 4.05429	Sterimol/L: 18.8099

Surface and Volume Properties
Accessible surface: 526.153	Positive charged surface: 233.243	Negative charged surface: 292.91	Volume: 255.625
Hydrophobic surface: 382.435	Hydrophilic surface: 143.718

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