MMsINC Database Search


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

MMsINC code: MMs01002814

Type: Neutral
Formula: C₁₃H₁₀BrNO₅S

SMILES:

Brc1cc(NS(=O)(=O)c2cc(ccc2)C(O)=O)ccc1O

InChI:

InChI=1/C13H10BrNO5S/c14-11-7-9(4-5-12(11)16)15-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0512 kcal/mol

Physical Properties
Molecular Weight: 372.195 g/mol	logS: -3.74456	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.20764	Sterimol/B1: 2.87192	Sterimol/B2: 4.58714	Sterimol/B3: 5.14953
Sterimol/B4: 6.18036	Sterimol/L: 12.3319

Surface and Volume Properties
Accessible surface: 508.709	Positive charged surface: 223.843	Negative charged surface: 284.866	Volume: 271.5
Hydrophobic surface: 289.983	Hydrophilic surface: 218.726

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01002815
CHEMDIV-ZINC06728170