MMsINC Database Search


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

MMsINC code: MMs01414443

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1n[nH]c(c1)-c1ccc(cc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H14F3N3O2S/c1-11-5-7-12(8-6-11)15-10-16(22-21-15)23-26(24,25)14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6547 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -5.71967	SlogP: 4.51622	Reactive groups: 0

Topological Properties
Globularity: 0.0652548	Sterimol/B1: 3.49372	Sterimol/B2: 4.58125	Sterimol/B3: 4.88312
Sterimol/B4: 5.81649	Sterimol/L: 16.1312

Surface and Volume Properties
Accessible surface: 583.081	Positive charged surface: 245.772	Negative charged surface: 337.309	Volume: 313.375
Hydrophobic surface: 358.676	Hydrophilic surface: 224.405

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.