MMsINC Database Search


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MMsINC code: MMs00081331

Type: Neutral
Formula: C₁₀H₁₀BrNO₂S

SMILES:

Brc1cc(ccc1)C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10BrNO2S/c11-7-3-1-2-6(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)=41.7969 kcal/mol

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

Topological Properties
Globularity: 0.0915414	Sterimol/B1: 2.90149	Sterimol/B2: 3.31501	Sterimol/B3: 4.13365
Sterimol/B4: 6.25621	Sterimol/L: 13.1109

Surface and Volume Properties
Accessible surface: 442.537	Positive charged surface: 200.718	Negative charged surface: 241.819	Volume: 219.125
Hydrophobic surface: 295.322	Hydrophilic surface: 147.215

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

MMs00081332
ASINEX-ZINC00138444