MMsINC Database Search


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

MMsINC code: MMs00306013

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄S

SMILES:

s1cccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H21FN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,17-18H,7-12H2/t17-,18+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5982 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -4.05196	SlogP: 2.2664	Reactive groups: 0

Topological Properties
Globularity: 0.0890754	Sterimol/B1: 2.55171	Sterimol/B2: 2.96528	Sterimol/B3: 5.89516
Sterimol/B4: 8.36666	Sterimol/L: 17.8618

Surface and Volume Properties
Accessible surface: 654.289	Positive charged surface: 374.061	Negative charged surface: 280.229	Volume: 372.25
Hydrophobic surface: 540.995	Hydrophilic surface: 113.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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