MMsINC Database Search


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

MMsINC code: MMs02926216

Type: Neutral
Formula: C₁₄H₁₆F₂N₆O₃S

SMILES:

S(=O)(=O)(N=C(N)N)c1ccc(NC(=O)c2c(n(nc2C)C(F)F)C)cc1

InChI:

InChI=1/C14H16F2N6O3S/c1-7-11(8(2)22(20-7)13(15)16)12(23)19-9-3-5-10(6-4-9)26(24,25)21-14(17)18/h3-6,13H,1-2H3,(H,19,23)(H4,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6106 kcal/mol

Physical Properties
Molecular Weight: 386.383 g/mol	logS: -2.96872	SlogP: 1.20494	Reactive groups: 0

Topological Properties
Globularity: 0.03865	Sterimol/B1: 2.10262	Sterimol/B2: 3.47397	Sterimol/B3: 3.73655
Sterimol/B4: 7.22319	Sterimol/L: 18.8422

Surface and Volume Properties
Accessible surface: 607.575	Positive charged surface: 323.789	Negative charged surface: 283.786	Volume: 311.625
Hydrophobic surface: 288.159	Hydrophilic surface: 319.416

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.