MMsINC Database Search


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MMsINC code: MMs02229123

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3244 kcal/mol

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

Topological Properties
Globularity: 0.101525	Sterimol/B1: 2.85386	Sterimol/B2: 3.27408	Sterimol/B3: 3.96957
Sterimol/B4: 6.19792	Sterimol/L: 11.3034

Surface and Volume Properties
Accessible surface: 411.373	Positive charged surface: 152.602	Negative charged surface: 258.771	Volume: 183.5
Hydrophobic surface: 142.957	Hydrophilic surface: 268.416

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:

MMs02229122
NCID-ZINC01568175