MMsINC Database Search


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MMsINC code: MMs03161067

Type: Neutral
Formula: C₁₄H₁₂BrN₃O₂S

SMILES:

Brc1cc(ccc1OC)C(=O)NC(=S)Nc1ncccc1

InChI:

InChI=1/C14H12BrN3O2S/c1-20-11-6-5-9(8-10(11)15)13(19)18-14(21)17-12-4-2-3-7-16-12/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)=122.225 kcal/mol

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

Topological Properties
Globularity: 0.00251289	Sterimol/B1: 2.37149	Sterimol/B2: 2.52836	Sterimol/B3: 4.10358
Sterimol/B4: 5.58404	Sterimol/L: 18.508

Surface and Volume Properties
Accessible surface: 553.075	Positive charged surface: 301.298	Negative charged surface: 251.777	Volume: 286
Hydrophobic surface: 429.997	Hydrophilic surface: 123.078

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.