MMsINC Database Search


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

MMsINC code: MMs01402846

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2c(nc1CCC(OC(C(=O)NCc1ccc(OC)cc1)C)=O)cccc2

InChI:

InChI=1/C21H22N2O4S/c1-14(21(25)22-13-15-7-9-16(26-2)10-8-15)27-20(24)12-11-19-23-17-5-3-4-6-18(17)28-19/h3-10,14H,11-13H2,1-2H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8671 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.54499	SlogP: 3.75197	Reactive groups: 1

Topological Properties
Globularity: 0.0261238	Sterimol/B1: 2.1895	Sterimol/B2: 2.77047	Sterimol/B3: 4.6303
Sterimol/B4: 6.27701	Sterimol/L: 24.4404

Surface and Volume Properties
Accessible surface: 721.222	Positive charged surface: 450.846	Negative charged surface: 270.376	Volume: 373.875
Hydrophobic surface: 592.75	Hydrophilic surface: 128.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.