MMsINC Database Search


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MMsINC code: MMs00834456

Type: Neutral
Formula: C₁₀H₁₀BrNO₂S

SMILES:

Brc1ccccc1C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10BrNO2S/c11-7-4-2-1-3-6(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)=65.3552 kcal/mol

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

Topological Properties
Globularity: 0.0566672	Sterimol/B1: 2.50809	Sterimol/B2: 2.78828	Sterimol/B3: 3.39908
Sterimol/B4: 6.57267	Sterimol/L: 13.1316

Surface and Volume Properties
Accessible surface: 423.949	Positive charged surface: 207.885	Negative charged surface: 216.064	Volume: 216
Hydrophobic surface: 298.282	Hydrophilic surface: 125.667

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

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Ions/Tautomers related molecules

MMs00834457
CHEMDIV-ZINC00138392