MMsINC Database Search


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

MMsINC code: MMs02082277

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1

InChI:

InChI=1/C18H17F3N2O3S/c19-18(20,21)16-6-2-1-5-15(16)17(24)22-13-7-9-14(10-8-13)23-11-3-4-12-27(23,25)26/h1-2,5-10H,3-4,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.921 kcal/mol

Physical Properties
Molecular Weight: 398.405 g/mol	logS: -4.87736	SlogP: 4.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0286034	Sterimol/B1: 2.49131	Sterimol/B2: 3.16598	Sterimol/B3: 3.68538
Sterimol/B4: 6.37833	Sterimol/L: 18.0815

Surface and Volume Properties
Accessible surface: 576.727	Positive charged surface: 287.275	Negative charged surface: 289.452	Volume: 325.5
Hydrophobic surface: 412.387	Hydrophilic surface: 164.34

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.