MMsINC Database Search


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

MMsINC code: MMs02732216

Type: Neutral
Formula: C₁₆H₁₃BrN₂OS₂

SMILES:

Brc1cc(\C=N\c2cc3sc(SC)nc3cc2)c(OC)cc1

InChI:

InChI=1/C16H13BrN2OS2/c1-20-14-6-3-11(17)7-10(14)9-18-12-4-5-13-15(8-12)22-16(19-13)21-2/h3-9H,1-2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1844 kcal/mol

Physical Properties
Molecular Weight: 393.329 g/mol	logS: -6.75864	SlogP: 5.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0213021	Sterimol/B1: 2.29298	Sterimol/B2: 2.40786	Sterimol/B3: 3.97557
Sterimol/B4: 8.32041	Sterimol/L: 18.5273

Surface and Volume Properties
Accessible surface: 606.771	Positive charged surface: 303.687	Negative charged surface: 303.084	Volume: 317.25
Hydrophobic surface: 525.04	Hydrophilic surface: 81.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.