MMsINC Database Search


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MMsINC code: MMs03219552

Type: Ionized
Formula: C₇H₈ClF₃NO₃S-

SMILES:

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

InChI:

InChI=1/C7H9ClF3NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/p-1/t4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8615 kcal/mol

Physical Properties
Molecular Weight: 278.658 g/mol	logS: -2.74764	SlogP: 0.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0935895	Sterimol/B1: 2.52331	Sterimol/B2: 2.80191	Sterimol/B3: 3.68129
Sterimol/B4: 7.37293	Sterimol/L: 13.1278

Surface and Volume Properties
Accessible surface: 436.547	Positive charged surface: 153.211	Negative charged surface: 283.336	Volume: 198
Hydrophobic surface: 140.837	Hydrophilic surface: 295.71

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

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:

MMs03219551
PUBCHEM-ZINC05167316