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MMsINC code: MMs01867949

Type: Neutral
Formula: C₁₅H₁₃BrN₄O₂S

SMILES:

Brc1cc2[nH]c(SCC(=O)Nc3ccc(OC)cc3)nc2nc1

InChI:

InChI=1/C15H13BrN4O2S/c1-22-11-4-2-10(3-5-11)18-13(21)8-23-15-19-12-6-9(16)7-17-14(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6296 kcal/mol

Physical Properties
Molecular Weight: 393.265 g/mol	logS: -6.54384	SlogP: 3.4598	Reactive groups: 0

Topological Properties
Globularity: 0.00878224	Sterimol/B1: 2.51983	Sterimol/B2: 2.9341	Sterimol/B3: 3.70563
Sterimol/B4: 4.03705	Sterimol/L: 22.1859

Surface and Volume Properties
Accessible surface: 601.456	Positive charged surface: 335.838	Negative charged surface: 265.618	Volume: 310.5
Hydrophobic surface: 437.283	Hydrophilic surface: 164.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.