MMsINC Database Search


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

MMsINC code: MMs03639108

Type: Neutral
Formula: C₁₄H₉F₂NO₃S

SMILES:

S(=O)(=O)(n1c2c(cc(O)cc2)cc1)c1ccc(F)cc1F

InChI:

InChI=1/C14H9F2NO3S/c15-10-1-4-14(12(16)8-10)21(19,20)17-6-5-9-7-11(18)2-3-13(9)17/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8728 kcal/mol

Physical Properties
Molecular Weight: 309.292 g/mol	logS: -3.84375	SlogP: 2.8621	Reactive groups: 0

Topological Properties
Globularity: 0.181695	Sterimol/B1: 2.51919	Sterimol/B2: 3.94141	Sterimol/B3: 4.56041
Sterimol/B4: 6.92222	Sterimol/L: 12.1745

Surface and Volume Properties
Accessible surface: 465.406	Positive charged surface: 198.856	Negative charged surface: 260.738	Volume: 245.75
Hydrophobic surface: 344.234	Hydrophilic surface: 121.172

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.