MMsINC Database Search


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

MMsINC code: MMs01995075

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₄S₂

SMILES:

Brc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1

InChI:

InChI=1/C18H16BrN3O4S2/c1-12-10-13(19)2-7-16(12)26-11-17(23)21-14-3-5-15(6-4-14)28(24,25)22-18-20-8-9-27-18/h2-10H,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0035 kcal/mol

Physical Properties
Molecular Weight: 482.379 g/mol	logS: -5.81576	SlogP: 4.03232	Reactive groups: 0

Topological Properties
Globularity: 0.0241288	Sterimol/B1: 2.94705	Sterimol/B2: 3.25166	Sterimol/B3: 3.99582
Sterimol/B4: 7.06097	Sterimol/L: 21.0424

Surface and Volume Properties
Accessible surface: 682.001	Positive charged surface: 334.912	Negative charged surface: 347.089	Volume: 370.875
Hydrophobic surface: 520.954	Hydrophilic surface: 161.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.