MMsINC Database Search


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MMsINC code: MMs01405704

Type: Neutral
Formula: C₁₃H₁₀F₃NO₂S

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C13H10F3NO2S/c1-8-6-7-20-11(8)12(18)17-9-2-4-10(5-3-9)19-13(14,15)16/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.571 kcal/mol

Physical Properties
Molecular Weight: 301.288 g/mol	logS: -4.51134	SlogP: 4.62732	Reactive groups: 0

Topological Properties
Globularity: 0.022745	Sterimol/B1: 2.1023	Sterimol/B2: 2.66555	Sterimol/B3: 3.2673
Sterimol/B4: 6.07533	Sterimol/L: 16.0825

Surface and Volume Properties
Accessible surface: 483.126	Positive charged surface: 191.134	Negative charged surface: 291.992	Volume: 240.875
Hydrophobic surface: 335.482	Hydrophilic surface: 147.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.