MMsINC Database Search


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

MMsINC code: MMs02041209

Type: Neutral
Formula: C₂₁H₂₆FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)CCNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H26FN3O3S/c1-16-13-17(2)15-18(14-16)21(26)23-7-12-29(27,28)25-10-8-24(9-11-25)20-6-4-3-5-19(20)22/h3-6,13-15H,7-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.639 kcal/mol

Physical Properties
Molecular Weight: 419.521 g/mol	logS: -4.52846	SlogP: 2.32434	Reactive groups: 0

Topological Properties
Globularity: 0.0305478	Sterimol/B1: 2.56777	Sterimol/B2: 3.57027	Sterimol/B3: 3.59335
Sterimol/B4: 9.06583	Sterimol/L: 19.9881

Surface and Volume Properties
Accessible surface: 706.011	Positive charged surface: 431.352	Negative charged surface: 274.659	Volume: 390.75
Hydrophobic surface: 597.299	Hydrophilic surface: 108.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.