MMsINC Database Search


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MMsINC code: MMs03219530

Type: Ionized
Formula: C₇H₈BrFNO₃S-

SMILES:

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

InChI:

InChI=1/C7H9BrFNO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)/p-1/b6-2+/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9558 kcal/mol

Physical Properties
Molecular Weight: 285.113 g/mol	logS: -2.82994	SlogP: 0.3553	Reactive groups: 0

Topological Properties
Globularity: 0.0942267	Sterimol/B1: 2.54375	Sterimol/B2: 2.56051	Sterimol/B3: 3.69536
Sterimol/B4: 7.20475	Sterimol/L: 13.3315

Surface and Volume Properties
Accessible surface: 432.606	Positive charged surface: 161.949	Negative charged surface: 270.657	Volume: 200.875
Hydrophobic surface: 272.076	Hydrophilic surface: 160.53

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:

MMs03219529
PUBCHEM-ZINC05167299