MMsINC Database Search


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

MMsINC code: MMs01015401

Type: Neutral
Formula: C₂₁H₁₆F₂N₄OS

SMILES:

S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)Nc1cc(F)ccc1)cncc2

InChI:

InChI=1/C21H16F2N4OS/c22-15-4-1-3-14(9-15)13-29-21-26-18-7-8-24-11-19(18)27(21)12-20(28)25-17-6-2-5-16(23)10-17/h1-11H,12-13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3472 kcal/mol

Physical Properties
Molecular Weight: 410.448 g/mol	logS: -6.41788	SlogP: 5.1733	Reactive groups: 0

Topological Properties
Globularity: 0.108916	Sterimol/B1: 2.88925	Sterimol/B2: 4.72723	Sterimol/B3: 4.86028
Sterimol/B4: 9.91242	Sterimol/L: 15.3719

Surface and Volume Properties
Accessible surface: 672.657	Positive charged surface: 383.563	Negative charged surface: 289.093	Volume: 362.25
Hydrophobic surface: 573.412	Hydrophilic surface: 99.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.