MMsINC Database Search


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MMsINC code: MMs02313597

Type: Neutral
Formula: C₁₂H₁₂BrN₃S

SMILES:

Brc1cnc(SC)nc1Nc1ccccc1C

InChI:

InChI=1/C12H12BrN3S/c1-8-5-3-4-6-10(8)15-11-9(13)7-14-12(16-11)17-2/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0696 kcal/mol

Physical Properties
Molecular Weight: 310.219 g/mol	logS: -5.09332	SlogP: 4.01302	Reactive groups: 0

Topological Properties
Globularity: 0.0336176	Sterimol/B1: 2.24166	Sterimol/B2: 3.46668	Sterimol/B3: 4.58266
Sterimol/B4: 6.23549	Sterimol/L: 13.2252

Surface and Volume Properties
Accessible surface: 485.018	Positive charged surface: 242.97	Negative charged surface: 242.049	Volume: 251.75
Hydrophobic surface: 419.232	Hydrophilic surface: 65.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.