MMsINC Database Search


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

MMsINC code: MMs02150834

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCNC1=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C13H15F3N2O3S/c14-13(15,16)9-4-3-5-10(8-9)22(20,21)18-11-6-1-2-7-17-12(11)19/h3-5,8,11,18H,1-2,6-7H2,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6692 kcal/mol

Physical Properties
Molecular Weight: 336.334 g/mol	logS: -3.20613	SlogP: 1.9639	Reactive groups: 0

Topological Properties
Globularity: 0.175079	Sterimol/B1: 2.17044	Sterimol/B2: 2.62319	Sterimol/B3: 5.45933
Sterimol/B4: 6.41086	Sterimol/L: 13.0457

Surface and Volume Properties
Accessible surface: 497.857	Positive charged surface: 238.453	Negative charged surface: 259.404	Volume: 263
Hydrophobic surface: 260.082	Hydrophilic surface: 237.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.