MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02944067

Type: Neutral
Formula: C₁₄H₁₀BrN₃S

SMILES:

Brc1ccccc1Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C14H10BrN3S/c15-10-5-1-2-6-11(10)17-14-18-13(9-19-14)12-7-3-4-8-16-12/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8153 kcal/mol

Physical Properties
Molecular Weight: 332.225 g/mol	logS: -4.6728	SlogP: 4.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0128141	Sterimol/B1: 2.11461	Sterimol/B2: 2.73103	Sterimol/B3: 3.61737
Sterimol/B4: 6.51963	Sterimol/L: 16.2952

Surface and Volume Properties
Accessible surface: 501.271	Positive charged surface: 241.277	Negative charged surface: 259.994	Volume: 265.875
Hydrophobic surface: 456.888	Hydrophilic surface: 44.383

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.