MMsINC Database Search


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

MMsINC code: MMs02093743

Type: Neutral
Formula: C₁₆H₁₂F₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)-c1ccc(F)cc1)N)c1ccc(F)cc1

InChI:

InChI=1/C16H12F2N4O2S/c17-11-3-1-10(2-4-11)14-9-15(21-16(19)20-14)22-25(23,24)13-7-5-12(18)6-8-13/h1-9H,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.32959 kcal/mol

Physical Properties
Molecular Weight: 362.36 g/mol	logS: -5.5686	SlogP: 2.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0997664	Sterimol/B1: 3.81556	Sterimol/B2: 4.04333	Sterimol/B3: 4.77797
Sterimol/B4: 5.69301	Sterimol/L: 15.559

Surface and Volume Properties
Accessible surface: 546.281	Positive charged surface: 251.425	Negative charged surface: 289.32	Volume: 294.125
Hydrophobic surface: 377.513	Hydrophilic surface: 168.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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.