MMsINC Database Search


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

MMsINC code: MMs02055925

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)C1=NC(=O)N2C(=N1)C=C(C=C2)C

InChI:

InChI=1/C17H13F3N4O2S/c1-10-6-7-24-13(8-10)22-15(23-16(24)26)27-9-14(25)21-12-5-3-2-4-11(12)17(18,19)20/h2-8H,9H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7543 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -6.18453	SlogP: 4.3523	Reactive groups: 0

Topological Properties
Globularity: 0.00985789	Sterimol/B1: 2.8125	Sterimol/B2: 2.84132	Sterimol/B3: 3.48088
Sterimol/B4: 5.55043	Sterimol/L: 19.8261

Surface and Volume Properties
Accessible surface: 601.602	Positive charged surface: 271.025	Negative charged surface: 330.577	Volume: 319.875
Hydrophobic surface: 358.789	Hydrophilic surface: 242.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.