MMsINC Database Search


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

MMsINC code: MMs00386164

Type: Neutral
Formula: C₁₉H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cc(F)cc3)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H20FN3O3S/c1-26-16-3-5-17(6-4-16)27(24,25)22-10-8-15(9-11-22)23-13-21-18-12-14(20)2-7-19(18)23/h2-7,12-13,15H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9492 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -4.30423	SlogP: 3.3053	Reactive groups: 0

Topological Properties
Globularity: 0.0928991	Sterimol/B1: 2.39244	Sterimol/B2: 3.35907	Sterimol/B3: 4.50415
Sterimol/B4: 8.42562	Sterimol/L: 16.7941

Surface and Volume Properties
Accessible surface: 603.247	Positive charged surface: 369.33	Negative charged surface: 233.917	Volume: 345
Hydrophobic surface: 508.045	Hydrophilic surface: 95.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.