MMsINC Database Search


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

MMsINC code: MMs01666456

Type: Neutral
Formula: C₂₀H₂₅FN₂O₅S

SMILES:

S(=O)(=O)(N(CCOC)CCOC)c1cc(ccc1)C(=O)Nc1cc(F)ccc1C

InChI:

InChI=1/C20H25FN2O5S/c1-15-7-8-17(21)14-19(15)22-20(24)16-5-4-6-18(13-16)29(25,26)23(9-11-27-2)10-12-28-3/h4-8,13-14H,9-12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4789 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -4.00916	SlogP: 2.66992	Reactive groups: 0

Topological Properties
Globularity: 0.0956702	Sterimol/B1: 3.91037	Sterimol/B2: 4.22218	Sterimol/B3: 6.03084
Sterimol/B4: 6.6727	Sterimol/L: 18.785

Surface and Volume Properties
Accessible surface: 684.924	Positive charged surface: 460.81	Negative charged surface: 224.114	Volume: 385.125
Hydrophobic surface: 601.169	Hydrophilic surface: 83.755

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.