MMsINC Database Search


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

MMsINC code: MMs01697359

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2nc(oc2cc1)Nc1cc(F)ccc1

InChI:

InChI=1/C18H18FN3O3S/c19-13-5-4-6-14(11-13)20-18-21-16-12-15(7-8-17(16)25-18)26(23,24)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8671 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.19964	SlogP: 3.8851	Reactive groups: 0

Topological Properties
Globularity: 0.0525561	Sterimol/B1: 2.49615	Sterimol/B2: 2.80634	Sterimol/B3: 5.25392
Sterimol/B4: 5.4055	Sterimol/L: 18.964

Surface and Volume Properties
Accessible surface: 602.054	Positive charged surface: 359.392	Negative charged surface: 242.662	Volume: 326.25
Hydrophobic surface: 483.452	Hydrophilic surface: 118.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.