MMsINC Database Search


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MMsINC code: MMs02056309

Type: Neutral
Formula: C₁₁H₁₂BrNO₃S

SMILES:

Brc1ccccc1C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12BrNO3S/c12-10-4-2-1-3-9(10)11(14)13-8-5-6-17(15,16)7-8/h1-4,8H,5-7H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1166 kcal/mol

Physical Properties
Molecular Weight: 318.191 g/mol	logS: -3.08318	SlogP: 1.366	Reactive groups: 0

Topological Properties
Globularity: 0.0669482	Sterimol/B1: 2.51609	Sterimol/B2: 3.47389	Sterimol/B3: 3.66557
Sterimol/B4: 6.6329	Sterimol/L: 13.8337

Surface and Volume Properties
Accessible surface: 470.16	Positive charged surface: 210.908	Negative charged surface: 259.252	Volume: 235.375
Hydrophobic surface: 371.58	Hydrophilic surface: 98.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.