MMsINC Database Search


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

MMsINC code: MMs00960106

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₃S₂

SMILES:

Brc1sc(S(=O)(=O)NCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C13H13BrN2O3S2/c14-11-6-7-13(20-11)21(18,19)16-9-12(17)15-8-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4939 kcal/mol

Physical Properties
Molecular Weight: 389.294 g/mol	logS: -4.52999	SlogP: 2.3717	Reactive groups: 0

Topological Properties
Globularity: 0.0633806	Sterimol/B1: 3.41661	Sterimol/B2: 3.88335	Sterimol/B3: 5.02034
Sterimol/B4: 5.68193	Sterimol/L: 15.8427

Surface and Volume Properties
Accessible surface: 583.193	Positive charged surface: 243.445	Negative charged surface: 339.748	Volume: 294.625
Hydrophobic surface: 443.06	Hydrophilic surface: 140.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.