MMsINC Database Search


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MMsINC code: MMs00761972

Type: Neutral
Formula: C₁₅H₁₂BrN₃S

SMILES:

Brc1ccc(cc1)-c1nc(sc1)Nc1nccc(c1)C

InChI:

InChI=1/C15H12BrN3S/c1-10-6-7-17-14(8-10)19-15-18-13(9-20-15)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0578 kcal/mol

Physical Properties
Molecular Weight: 346.252 g/mol	logS: -5.48918	SlogP: 5.01962	Reactive groups: 0

Topological Properties
Globularity: 0.00293211	Sterimol/B1: 2.40322	Sterimol/B2: 2.52946	Sterimol/B3: 3.05157
Sterimol/B4: 5.4872	Sterimol/L: 18.6252

Surface and Volume Properties
Accessible surface: 539.315	Positive charged surface: 263.882	Negative charged surface: 275.433	Volume: 283.25
Hydrophobic surface: 486.784	Hydrophilic surface: 52.531

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.