MMsINC Database Search


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MMsINC code: MMs00115623

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂S

SMILES:

S(CC(OC)=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C14H11F3N2O2S/c1-21-12(20)8-22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5 kcal/mol

Physical Properties
Molecular Weight: 328.314 g/mol	logS: -5.9237	SlogP: 3.739	Reactive groups: 1

Topological Properties
Globularity: 0.00987146	Sterimol/B1: 2.37658	Sterimol/B2: 2.81351	Sterimol/B3: 3.93779
Sterimol/B4: 6.56337	Sterimol/L: 17.4839

Surface and Volume Properties
Accessible surface: 541.222	Positive charged surface: 260.992	Negative charged surface: 274.694	Volume: 267.625
Hydrophobic surface: 330.847	Hydrophilic surface: 210.375

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.