MMsINC Database Search


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MMsINC code: MMs01002815

Type: Ionized
Formula: C₁₃H₉BrNO₅S-

SMILES:

Brc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)[O-])ccc1O

InChI:

InChI=1/C13H10BrNO5S/c14-11-7-9(4-5-12(11)16)15-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9409 kcal/mol

Physical Properties
Molecular Weight: 371.187 g/mol	logS: -4.00501	SlogP: 1.319	Reactive groups: 0

Topological Properties
Globularity: 0.287612	Sterimol/B1: 3.32183	Sterimol/B2: 5.22662	Sterimol/B3: 5.30399
Sterimol/B4: 5.64265	Sterimol/L: 11.8318

Surface and Volume Properties
Accessible surface: 482.643	Positive charged surface: 171.235	Negative charged surface: 311.408	Volume: 268.25
Hydrophobic surface: 282.224	Hydrophilic surface: 200.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01002814
CHEMDIV-ZINC06728170