MMsINC Database Search


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

MMsINC code: MMs01721715

Type: Neutral
Formula: C₁₈H₁₆FN₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2cc(ccc2)C#N)ccc1F

InChI:

InChI=1/C18H16FN3O4S/c19-16-5-4-15(21-18(23)14-3-1-2-13(10-14)12-20)11-17(16)27(24,25)22-6-8-26-9-7-22/h1-5,10-11H,6-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7776 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -4.20582	SlogP: 1.97058	Reactive groups: 0

Topological Properties
Globularity: 0.0634412	Sterimol/B1: 2.93697	Sterimol/B2: 3.04593	Sterimol/B3: 5.6224
Sterimol/B4: 6.89111	Sterimol/L: 18.7752

Surface and Volume Properties
Accessible surface: 604.558	Positive charged surface: 349.591	Negative charged surface: 254.967	Volume: 330.875
Hydrophobic surface: 423.107	Hydrophilic surface: 181.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.