MMsINC Database Search


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MMsINC code: MMs00571782

Type: Neutral
Formula: C₁₄H₁₀BrN₅O₂S

SMILES:

Brc1cc2OCOc2cc1CSc1nnnn1-c1cccnc1

InChI:

InChI=1/C14H10BrN5O2S/c15-11-5-13-12(21-8-22-13)4-9(11)7-23-14-17-18-19-20(14)10-2-1-3-16-6-10/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6292 kcal/mol

Physical Properties
Molecular Weight: 392.237 g/mol	logS: -4.23172	SlogP: 3.1072	Reactive groups: 0

Topological Properties
Globularity: 0.0706507	Sterimol/B1: 3.57897	Sterimol/B2: 3.89706	Sterimol/B3: 4.50829
Sterimol/B4: 6.54092	Sterimol/L: 16.2626

Surface and Volume Properties
Accessible surface: 551.501	Positive charged surface: 271.72	Negative charged surface: 246.668	Volume: 293.875
Hydrophobic surface: 414.77	Hydrophilic surface: 136.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.