MMsINC Database Search


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MMsINC code: MMs02056319

Type: Neutral
Formula: C₁₁H₁₂BrNO₃S

SMILES:

Brc1cc(ccc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12BrNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0724 kcal/mol

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

Topological Properties
Globularity: 0.0664694	Sterimol/B1: 2.89866	Sterimol/B2: 3.23146	Sterimol/B3: 3.91797
Sterimol/B4: 6.22443	Sterimol/L: 13.88

Surface and Volume Properties
Accessible surface: 475.838	Positive charged surface: 200.924	Negative charged surface: 274.914	Volume: 239.5
Hydrophobic surface: 364.315	Hydrophilic surface: 111.523

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.