MMsINC Database Search


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MMsINC code: MMs02515499

Type: Neutral
Formula: C₁₈H₁₄BrN₃S

SMILES:

Brc1ccc(nc1)NC(=S)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C18H14BrN3S/c19-14-10-11-17(20-12-14)22-18(23)21-16-9-5-4-8-15(16)13-6-2-1-3-7-13/h1-12H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.926 kcal/mol

Physical Properties
Molecular Weight: 384.301 g/mol	logS: -7.03858	SlogP: 5.32	Reactive groups: 0

Topological Properties
Globularity: 0.0423242	Sterimol/B1: 2.53443	Sterimol/B2: 2.71133	Sterimol/B3: 3.15209
Sterimol/B4: 9.35583	Sterimol/L: 16.4997

Surface and Volume Properties
Accessible surface: 582.664	Positive charged surface: 279.033	Negative charged surface: 300.22	Volume: 321.75
Hydrophobic surface: 503.835	Hydrophilic surface: 78.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.