MMsINC Database Search


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

MMsINC code: MMs03532502

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2cccnc2)cc1

InChI:

InChI=1/C13H13BrN2O2S/c14-12-3-5-13(6-4-12)19(17,18)16-9-7-11-2-1-8-15-10-11/h1-6,8,10,16H,7,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1064 kcal/mol

Physical Properties
Molecular Weight: 341.229 g/mol	logS: -2.88448	SlogP: 2.36507	Reactive groups: 0

Topological Properties
Globularity: 0.109406	Sterimol/B1: 3.1661	Sterimol/B2: 4.44342	Sterimol/B3: 4.86491
Sterimol/B4: 5.54812	Sterimol/L: 14.275

Surface and Volume Properties
Accessible surface: 519.647	Positive charged surface: 254.72	Negative charged surface: 264.927	Volume: 268.875
Hydrophobic surface: 420.854	Hydrophilic surface: 98.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.