MMsINC Database Search


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MMsINC code: MMs03007956

Type: Ionized
Formula: C₇H₉F₃NO₃S-

SMILES:

S(CCC(NC(=O)C(F)(F)F)C(=O)[O-])C

InChI:

InChI=1/C7H10F3NO3S/c1-15-3-2-4(5(12)13)11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.325 kcal/mol

Physical Properties
Molecular Weight: 244.213 g/mol	logS: -2.29604	SlogP: -0.0436	Reactive groups: 0

Topological Properties
Globularity: 0.10161	Sterimol/B1: 2.84775	Sterimol/B2: 3.27756	Sterimol/B3: 3.97453
Sterimol/B4: 6.19525	Sterimol/L: 11.3005

Surface and Volume Properties
Accessible surface: 411.808	Positive charged surface: 150.686	Negative charged surface: 261.122	Volume: 183.625
Hydrophobic surface: 142.193	Hydrophilic surface: 269.615

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:

MMs03007955
PUBCHEM-ZINC03209754