MMsINC Database Search


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MMsINC code: MMs00157039

Type: Neutral
Formula: C₁₃H₉BrClNO₄S

SMILES:

Brc1cc(C(O)=O)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5476 kcal/mol

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

Topological Properties
Globularity: 0.329548	Sterimol/B1: 3.56377	Sterimol/B2: 4.60619	Sterimol/B3: 4.93446
Sterimol/B4: 6.20075	Sterimol/L: 12.5531

Surface and Volume Properties
Accessible surface: 516.805	Positive charged surface: 178.623	Negative charged surface: 338.182	Volume: 276.25
Hydrophobic surface: 359.974	Hydrophilic surface: 156.831

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

MMs00157040
ASINEX-ZINC00754636