MMsINC Database Search


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MMsINC code: MMs01589701

Type: Neutral
Formula: C₁₃H₁₁F₃N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C13H11F3N2O2S/c14-13(15,16)11-5-1-2-6-12(11)21(19,20)18-9-10-4-3-7-17-8-10/h1-8,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4534 kcal/mol

Physical Properties
Molecular Weight: 316.303 g/mol	logS: -2.78917	SlogP: 3.1568	Reactive groups: 0

Topological Properties
Globularity: 0.139044	Sterimol/B1: 2.17368	Sterimol/B2: 4.34993	Sterimol/B3: 4.51065
Sterimol/B4: 5.95122	Sterimol/L: 14.0915

Surface and Volume Properties
Accessible surface: 474.193	Positive charged surface: 239.084	Negative charged surface: 235.109	Volume: 250.875
Hydrophobic surface: 317.798	Hydrophilic surface: 156.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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.