MMsINC Database Search


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MMsINC code: MMs02937843

Type: Ionized
Formula: C₁₃H₈BrClNO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4935 kcal/mol

Physical Properties
Molecular Weight: 389.633 g/mol	logS: -5.10125	SlogP: 2.2668	Reactive groups: 0

Topological Properties
Globularity: 0.388131	Sterimol/B1: 2.55982	Sterimol/B2: 4.9088	Sterimol/B3: 5.62009
Sterimol/B4: 6.46645	Sterimol/L: 11.1207

Surface and Volume Properties
Accessible surface: 498.679	Positive charged surface: 148.984	Negative charged surface: 349.695	Volume: 279.25
Hydrophobic surface: 332.506	Hydrophilic surface: 166.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02937842
PUBCHEM-ZINC02850375