MMsINC Database Search


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MMsINC code: MMs01318028

Type: Neutral
Formula: C₁₃H₉BrO₃S

SMILES:

Brc1ccccc1C(OCC(=O)c1sccc1)=O

InChI:

InChI=1/C13H9BrO3S/c14-10-5-2-1-4-9(10)13(16)17-8-11(15)12-6-3-7-18-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1833 kcal/mol

Physical Properties
Molecular Weight: 325.182 g/mol	logS: -4.76292	SlogP: 3.5503	Reactive groups: 0

Topological Properties
Globularity: 0.00353667	Sterimol/B1: 2.3725	Sterimol/B2: 2.37758	Sterimol/B3: 2.55115
Sterimol/B4: 6.77874	Sterimol/L: 15.914

Surface and Volume Properties
Accessible surface: 494.766	Positive charged surface: 196.971	Negative charged surface: 297.795	Volume: 250.625
Hydrophobic surface: 435.966	Hydrophilic surface: 58.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.