MMsINC Database Search


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

MMsINC code: MMs00213988

Type: Neutral
Formula: C₂₀H₁₆FN₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1ccc(F)cc1)-c1ccncc1

InChI:

InChI=1/C20H16FN5O2S/c21-15-3-5-16(6-4-15)26-19(14-7-9-22-10-8-14)24-25-20(26)29-13-18(27)23-12-17-2-1-11-28-17/h1-11H,12-13H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6666 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.73893	SlogP: 3.7363	Reactive groups: 0

Topological Properties
Globularity: 0.0294528	Sterimol/B1: 2.93142	Sterimol/B2: 4.08579	Sterimol/B3: 4.87602
Sterimol/B4: 7.07357	Sterimol/L: 19.4755

Surface and Volume Properties
Accessible surface: 673.77	Positive charged surface: 378.888	Negative charged surface: 294.882	Volume: 361.75
Hydrophobic surface: 523.066	Hydrophilic surface: 150.704

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.