MMsINC Database Search


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MMsINC code: MMs03275396

Type: Ionized
Formula: C₁₂H₁₁BrNO₄S-

SMILES:

Brc1ccc(cc1)C1S(=O)CC(N1C(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H12BrNO4S/c1-7(15)14-10(12(16)17)6-19(18)11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/p-1/t10-,11-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5529 kcal/mol

Physical Properties
Molecular Weight: 345.193 g/mol	logS: -3.06928	SlogP: 0.2725	Reactive groups: 0

Topological Properties
Globularity: 0.209104	Sterimol/B1: 2.5069	Sterimol/B2: 2.79334	Sterimol/B3: 4.91973
Sterimol/B4: 7.24419	Sterimol/L: 14.2864

Surface and Volume Properties
Accessible surface: 473.948	Positive charged surface: 194.847	Negative charged surface: 279.101	Volume: 258.25
Hydrophobic surface: 334.413	Hydrophilic surface: 139.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03275395
PUBCHEM-ZINC05457616