MMsINC Database Search


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MMsINC code: MMs02313984

Type: Neutral
Formula: C₁₁H₉Br₂N₃S

SMILES:

Brc1cnc(SC)nc1Nc1ccc(Br)cc1

InChI:

InChI=1/C11H9Br2N3S/c1-17-11-14-6-9(13)10(16-11)15-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3843 kcal/mol

Physical Properties
Molecular Weight: 375.088 g/mol	logS: -6.02324	SlogP: 4.4671	Reactive groups: 0

Topological Properties
Globularity: 0.0347108	Sterimol/B1: 2.30441	Sterimol/B2: 2.9587	Sterimol/B3: 3.13106
Sterimol/B4: 8.11972	Sterimol/L: 13.616

Surface and Volume Properties
Accessible surface: 504.873	Positive charged surface: 198.41	Negative charged surface: 306.463	Volume: 260.625
Hydrophobic surface: 431.154	Hydrophilic surface: 73.719

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.