MMsINC Database Search


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

MMsINC code: MMs00245889

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂S

SMILES:

s1cccc1CN(C(=O)c1ccc(F)cc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H16FN3O2S/c22-15-9-7-14(8-10-15)21(27)25(12-16-4-3-11-28-16)13-19-23-18-6-2-1-5-17(18)20(26)24-19/h1-11H,12-13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.729 kcal/mol

Physical Properties
Molecular Weight: 393.442 g/mol	logS: -5.89548	SlogP: 4.2696	Reactive groups: 0

Topological Properties
Globularity: 0.183304	Sterimol/B1: 3.46821	Sterimol/B2: 3.81784	Sterimol/B3: 5.43444
Sterimol/B4: 8.7409	Sterimol/L: 15.5708

Surface and Volume Properties
Accessible surface: 612.076	Positive charged surface: 301.446	Negative charged surface: 310.629	Volume: 345.5
Hydrophobic surface: 513.971	Hydrophilic surface: 98.105

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.