MMsINC Database Search


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MMsINC code: MMs03116841

Type: Neutral
Formula: C₁₂H₇F₄NO₃S

SMILES:

S(Oc1ncccc1C(F)(F)F)(=O)(=O)c1cc(F)ccc1

InChI:

InChI=1/C12H7F4NO3S/c13-8-3-1-4-9(7-8)21(18,19)20-11-10(12(14,15)16)5-2-6-17-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3709 kcal/mol

Physical Properties
Molecular Weight: 321.25 g/mol	logS: -3.88686	SlogP: 3.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0879126	Sterimol/B1: 2.27589	Sterimol/B2: 3.39638	Sterimol/B3: 3.93889
Sterimol/B4: 6.13845	Sterimol/L: 12.4805

Surface and Volume Properties
Accessible surface: 442.41	Positive charged surface: 170.888	Negative charged surface: 271.523	Volume: 230.125
Hydrophobic surface: 286.87	Hydrophilic surface: 155.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.