MMsINC Database Search


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

MMsINC code: MMs01201495

Type: Neutral
Formula: C₂₀H₂₅FN₂O₅S

SMILES:

S(Oc1ccccc1CN(CCOC)C(=O)NC(C)C)(=O)(=O)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6165 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -4.45561	SlogP: 3.4262	Reactive groups: 0

Topological Properties
Globularity: 0.0978745	Sterimol/B1: 3.28771	Sterimol/B2: 4.49045	Sterimol/B3: 5.43604
Sterimol/B4: 6.9242	Sterimol/L: 17.771

Surface and Volume Properties
Accessible surface: 659.707	Positive charged surface: 422.638	Negative charged surface: 237.069	Volume: 384.5
Hydrophobic surface: 549.953	Hydrophilic surface: 109.754

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.