MMsINC Database Search


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

MMsINC code: MMs01284334

Type: Neutral
Formula: C₂₁H₁₈FN₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc2nc(oc2cc1)Nc1cc(F)c(cc1)C

InChI:

InChI=1/C21H18FN3O4S/c1-13-3-4-15(11-18(13)22)23-21-24-19-12-17(9-10-20(19)29-21)30(26,27)25-14-5-7-16(28-2)8-6-14/h3-12,25H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.012 kcal/mol

Physical Properties
Molecular Weight: 427.456 g/mol	logS: -6.40462	SlogP: 4.82832	Reactive groups: 0

Topological Properties
Globularity: 0.0569634	Sterimol/B1: 3.6002	Sterimol/B2: 4.74169	Sterimol/B3: 6.18321
Sterimol/B4: 6.38105	Sterimol/L: 17.9288

Surface and Volume Properties
Accessible surface: 673.199	Positive charged surface: 397.42	Negative charged surface: 275.778	Volume: 368.5
Hydrophobic surface: 517.504	Hydrophilic surface: 155.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.