MMsINC Database Search


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

MMsINC code: MMs00180250

Type: Neutral
Formula: C₁₃H₁₄BrNO₅S

SMILES:

Brc1cc(cc(OC)c1O)C1SCC(N1C(=O)C)C(O)=O

InChI:

InChI=1/C13H14BrNO5S/c1-6(16)15-9(13(18)19)5-21-12(15)7-3-8(14)11(17)10(4-7)20-2/h3-4,9,12,17H,5H2,1-2H3,(H,18,19)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.579 kcal/mol

Physical Properties
Molecular Weight: 376.227 g/mol	logS: -3.22849	SlogP: 2.3059	Reactive groups: 0

Topological Properties
Globularity: 0.178549	Sterimol/B1: 2.46272	Sterimol/B2: 3.8776	Sterimol/B3: 5.98291
Sterimol/B4: 6.52166	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 522.015	Positive charged surface: 279.605	Negative charged surface: 242.411	Volume: 285.375
Hydrophobic surface: 328.607	Hydrophilic surface: 193.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00180251
ASINEX-ZINC00819053