MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03219542

Type: Ionized
Formula: C₇H₈Br₂F₂NO₃S-

SMILES:

BrC(Br)(SCC(NC(=O)C)C(=O)[O-])C(F)F

InChI:

InChI=1/C7H9Br2F2NO3S/c1-3(13)12-4(5(14)15)2-16-7(8,9)6(10)11/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0362 kcal/mol

Physical Properties
Molecular Weight: 384.015 g/mol	logS: -3.84573	SlogP: 1.5227	Reactive groups: 0

Topological Properties
Globularity: 0.103976	Sterimol/B1: 2.53051	Sterimol/B2: 3.61013	Sterimol/B3: 4.05497
Sterimol/B4: 7.32517	Sterimol/L: 12.3193

Surface and Volume Properties
Accessible surface: 460.153	Positive charged surface: 140.695	Negative charged surface: 319.458	Volume: 232.625
Hydrophobic surface: 124.828	Hydrophilic surface: 335.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03219541
PUBCHEM-ZINC05167308