MMsINC Database Search


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MMsINC code: MMs01581248

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(NCCC(=O)NCCc1ccc(F)cc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H21FN2O5S/c20-15-3-1-14(2-4-15)7-9-21-19(23)8-10-22-28(24,25)16-5-6-17-18(13-16)27-12-11-26-17/h1-6,13,22H,7-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6828 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -3.6513	SlogP: 1.62417	Reactive groups: 0

Topological Properties
Globularity: 0.0426743	Sterimol/B1: 3.10394	Sterimol/B2: 4.5386	Sterimol/B3: 5.55537
Sterimol/B4: 5.82668	Sterimol/L: 18.9638

Surface and Volume Properties
Accessible surface: 675.11	Positive charged surface: 416.632	Negative charged surface: 258.478	Volume: 355.5
Hydrophobic surface: 523.477	Hydrophilic surface: 151.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.