MMsINC Database Search


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

MMsINC code: MMs01590014

Type: Neutral
Formula: C₁₃H₁₃F₃N₂S

SMILES:

S\1C=C(N(CC)/C/1=N/c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C13H13F3N2S/c1-3-18-9(2)8-19-12(18)17-11-6-4-5-10(7-11)13(14,15)16/h4-8H,3H2,1-2H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5779 kcal/mol

Physical Properties
Molecular Weight: 286.321 g/mol	logS: -3.90596	SlogP: 4.9344	Reactive groups: 0

Topological Properties
Globularity: 0.0841757	Sterimol/B1: 2.12445	Sterimol/B2: 2.51066	Sterimol/B3: 5.06273
Sterimol/B4: 6.26319	Sterimol/L: 14.1446

Surface and Volume Properties
Accessible surface: 479.212	Positive charged surface: 222.586	Negative charged surface: 256.626	Volume: 247
Hydrophobic surface: 305.21	Hydrophilic surface: 174.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.