MMsINC Database Search


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

MMsINC code: MMs02595942

Type: Neutral
Formula: C₂₀H₁₂FN₃O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N/C/1=N/c1cc
ccc1F

InChI:

InChI=1/C20H12FN3O4S/c21-15-6-1-2-7-16(15)22-20-23-19(25)18(29-20)11-14-8-9-17(28-14)12-4-3-5-13(10-12)24(26)27/h1-11H,(H,22,23,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4208 kcal/mol

Physical Properties
Molecular Weight: 409.397 g/mol	logS: -8.24125	SlogP: 4.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0235737	Sterimol/B1: 2.38606	Sterimol/B2: 4.947	Sterimol/B3: 5.49602
Sterimol/B4: 6.29406	Sterimol/L: 19.1176

Surface and Volume Properties
Accessible surface: 634.367	Positive charged surface: 287.259	Negative charged surface: 347.108	Volume: 343.875
Hydrophobic surface: 451.932	Hydrophilic surface: 182.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.