MMsINC Database Search


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

MMsINC code: MMs00671723

Type: Neutral
Formula: C₂₁H₁₅FN₂O₃S

SMILES:

s1cccc1C(=O)C1C(N(C(=O)C1=O)c1nc(ccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C21H15FN2O3S/c1-12-4-2-6-16(23-12)24-18(13-7-9-14(22)10-8-13)17(20(26)21(24)27)19(25)15-5-3-11-28-15/h2-11,17-18H,1H3/t17-,18+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0125 kcal/mol

Physical Properties
Molecular Weight: 394.426 g/mol	logS: -5.05296	SlogP: 3.84222	Reactive groups: 0

Topological Properties
Globularity: 0.124261	Sterimol/B1: 2.41088	Sterimol/B2: 3.50118	Sterimol/B3: 4.46539
Sterimol/B4: 9.15776	Sterimol/L: 16.4021

Surface and Volume Properties
Accessible surface: 612.55	Positive charged surface: 281.795	Negative charged surface: 330.755	Volume: 344.25
Hydrophobic surface: 508.985	Hydrophilic surface: 103.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00671725
CHEMBRIDGE-ZINC01147806