MMsINC Database Search


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

MMsINC code: MMs00219704

Type: Neutral
Formula: C₂₃H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1cccnc1)c1ccccc1F

InChI:

InChI=1/C23H20FN3O4S/c1-31-19-8-9-21-17(12-19)11-18(23(28)26-21)15-27(14-16-5-4-10-25-13-16)32(29,30)22-7-3-2-6-20(22)24/h2-13H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3414 kcal/mol

Physical Properties
Molecular Weight: 453.494 g/mol	logS: -4.7878	SlogP: 3.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0829644	Sterimol/B1: 3.94168	Sterimol/B2: 4.35159	Sterimol/B3: 4.60246
Sterimol/B4: 6.81418	Sterimol/L: 18.4367

Surface and Volume Properties
Accessible surface: 643.029	Positive charged surface: 409.595	Negative charged surface: 233.434	Volume: 396.5
Hydrophobic surface: 511.15	Hydrophilic surface: 131.879

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.