MMsINC Database Search


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

MMsINC code: MMs00083733

Type: Neutral
Formula: C₁₀H₁₀BrNO₂S

SMILES:

Brc1ccc(cc1)C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10BrNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1416 kcal/mol

Physical Properties
Molecular Weight: 288.165 g/mol	logS: -3.23306	SlogP: 2.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0881865	Sterimol/B1: 2.5169	Sterimol/B2: 3.29657	Sterimol/B3: 4.11876
Sterimol/B4: 5.15847	Sterimol/L: 14.5662

Surface and Volume Properties
Accessible surface: 441.594	Positive charged surface: 201.498	Negative charged surface: 240.096	Volume: 219.375
Hydrophobic surface: 295.489	Hydrophilic surface: 146.105

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

MMs00083734
ASINEX-ZINC00170029