MMsINC Database Search


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

MMsINC code: MMs03309855

Type: Neutral
Formula: C₁₄H₁₄BrNO₄S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2cc(O)c(O)cc2)cc1

InChI:

InChI=1/C14H14BrNO4S/c15-11-2-4-12(5-3-11)21(19,20)16-8-7-10-1-6-13(17)14(18)9-10/h1-6,9,16-18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5833 kcal/mol

Physical Properties
Molecular Weight: 372.239 g/mol	logS: -3.41872	SlogP: 2.38127	Reactive groups: 0

Topological Properties
Globularity: 0.107849	Sterimol/B1: 2.68665	Sterimol/B2: 4.2332	Sterimol/B3: 4.6024
Sterimol/B4: 6.09809	Sterimol/L: 15.0026

Surface and Volume Properties
Accessible surface: 557.761	Positive charged surface: 259.052	Negative charged surface: 298.709	Volume: 287.375
Hydrophobic surface: 379.13	Hydrophilic surface: 178.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.