MMsINC Database Search


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MMsINC code: MMs03219548

Type: Ionized
Formula: C₇H₉BrF₂NO₃S-

SMILES:

BrCC(SCC(NC(=O)C)C(=O)[O-])(F)F

InChI:

InChI=1/C7H10BrF2NO3S/c1-4(12)11-5(6(13)14)2-15-7(9,10)3-8/h5H,2-3H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1663 kcal/mol

Physical Properties
Molecular Weight: 305.119 g/mol	logS: -2.87147	SlogP: 0.3818	Reactive groups: 1

Topological Properties
Globularity: 0.0950569	Sterimol/B1: 2.52252	Sterimol/B2: 2.7989	Sterimol/B3: 3.68517
Sterimol/B4: 7.38973	Sterimol/L: 13.3111

Surface and Volume Properties
Accessible surface: 445.47	Positive charged surface: 170.535	Negative charged surface: 274.935	Volume: 208.5
Hydrophobic surface: 162.069	Hydrophilic surface: 283.401

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:

MMs03219547
PUBCHEM-ZINC05167313