MMsINC Database Search


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MMsINC code: MMs00147305

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂S

SMILES:

Brc1ccc(nc1)NC(=S)NC(=O)c1ccccc1OC

InChI:

InChI=1/C14H12BrN3O2S/c1-20-11-5-3-2-4-10(11)13(19)18-14(21)17-12-7-6-9(15)8-16-12/h2-8H,1H3,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.726 kcal/mol

Physical Properties
Molecular Weight: 366.239 g/mol	logS: -5.01225	SlogP: 2.9795	Reactive groups: 0

Topological Properties
Globularity: 0.00302091	Sterimol/B1: 2.39505	Sterimol/B2: 2.48574	Sterimol/B3: 2.54537
Sterimol/B4: 7.44515	Sterimol/L: 17.3768

Surface and Volume Properties
Accessible surface: 546.947	Positive charged surface: 292.717	Negative charged surface: 254.23	Volume: 288.75
Hydrophobic surface: 431.851	Hydrophilic surface: 115.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.