MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02739816

Type: Neutral
Formula: C₁₄H₁₃F₂NO₂S

SMILES:

S(=O)(=O)(NCCc1ccc(F)cc1)c1ccc(F)cc1

InChI:

InChI=1/C14H13F2NO2S/c15-12-3-1-11(2-4-12)9-10-17-20(18,19)14-7-5-13(16)6-8-14/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9222 kcal/mol

Physical Properties
Molecular Weight: 297.325 g/mol	logS: -3.64219	SlogP: 2.48577	Reactive groups: 0

Topological Properties
Globularity: 0.112894	Sterimol/B1: 3.11647	Sterimol/B2: 4.15707	Sterimol/B3: 4.20549
Sterimol/B4: 5.27952	Sterimol/L: 13.9283

Surface and Volume Properties
Accessible surface: 500.741	Positive charged surface: 235.297	Negative charged surface: 265.444	Volume: 254.375
Hydrophobic surface: 418.347	Hydrophilic surface: 82.394

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.