MMsINC Database Search


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MMsINC code: MMs01422608

Type: Neutral
Formula: C₂₁H₂₃FN₂O₆S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)N1CCOCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H23FN2O6S/c22-17-3-1-16(2-4-17)14-24(15-21(25)23-7-9-28-10-8-23)31(26,27)18-5-6-19-20(13-18)30-12-11-29-19/h1-6,13H,7-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.992 kcal/mol

Physical Properties
Molecular Weight: 450.487 g/mol	logS: -3.96898	SlogP: 1.913	Reactive groups: 0

Topological Properties
Globularity: 0.0683546	Sterimol/B1: 2.33524	Sterimol/B2: 3.86691	Sterimol/B3: 5.26284
Sterimol/B4: 8.75394	Sterimol/L: 16.894

Surface and Volume Properties
Accessible surface: 662.704	Positive charged surface: 458.312	Negative charged surface: 204.392	Volume: 389
Hydrophobic surface: 571.563	Hydrophilic surface: 91.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.