MMsINC Database Search


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

MMsINC code: MMs01979860

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₄S₂

SMILES:

Brc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)cc1C

InChI:

InChI=1/C18H16BrN3O4S2/c1-12-10-14(4-7-16(12)19)26-11-17(23)21-13-2-5-15(6-3-13)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)=83.9137 kcal/mol

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

Topological Properties
Globularity: 0.0218303	Sterimol/B1: 3.21486	Sterimol/B2: 3.86972	Sterimol/B3: 4.03045
Sterimol/B4: 6.14727	Sterimol/L: 21.0324

Surface and Volume Properties
Accessible surface: 678.193	Positive charged surface: 332.673	Negative charged surface: 345.52	Volume: 370.375
Hydrophobic surface: 509.711	Hydrophilic surface: 168.482

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.