MMsINC Database Search


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MMsINC code: MMs02937842

Type: Neutral
Formula: C₁₃H₉BrClNO₄S

SMILES:

Brc1cc(NS(=O)(=O)c2cc(ccc2Cl)C(O)=O)ccc1

InChI:

InChI=1/C13H9BrClNO4S/c14-9-2-1-3-10(7-9)16-21(19,20)12-6-8(13(17)18)4-5-11(12)15/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.15 kcal/mol

Physical Properties
Molecular Weight: 390.641 g/mol	logS: -4.8408	SlogP: 3.6015	Reactive groups: 0

Topological Properties
Globularity: 0.272755	Sterimol/B1: 2.51891	Sterimol/B2: 4.94999	Sterimol/B3: 6.17131
Sterimol/B4: 6.18508	Sterimol/L: 11.3818

Surface and Volume Properties
Accessible surface: 512.413	Positive charged surface: 185.487	Negative charged surface: 326.925	Volume: 278
Hydrophobic surface: 343.838	Hydrophilic surface: 168.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02937843
PUBCHEM-ZINC02850375