MMsINC Database Search


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

MMsINC code: MMs02073109

Type: Neutral
Formula: C₂₁H₁₆FN₃O₃S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(F)cc1)CC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H16FN3O3S/c22-14-3-1-13(2-4-14)17-11-25-16(12-29-21(25)24-17)10-20(26)23-15-5-6-18-19(9-15)28-8-7-27-18/h1-6,9,11-12H,7-8,10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.453 kcal/mol

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -6.21561	SlogP: 4.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0479914	Sterimol/B1: 3.14433	Sterimol/B2: 4.22972	Sterimol/B3: 4.60438
Sterimol/B4: 6.94856	Sterimol/L: 19.1261

Surface and Volume Properties
Accessible surface: 653.316	Positive charged surface: 373.184	Negative charged surface: 280.132	Volume: 356.875
Hydrophobic surface: 561.285	Hydrophilic surface: 92.031

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.